Low dimensional materials are suitable candidates applying in next-generation high-performance electronic,optoelectronic,and energy storage devices because of their uniquely physical and chemical properties.In particu...Low dimensional materials are suitable candidates applying in next-generation high-performance electronic,optoelectronic,and energy storage devices because of their uniquely physical and chemical properties.In particular,one-dimensional(1D)atomic wires(AWs)exfoliating from 1D van der Waals(vdW)bulks are more promising in next generation nanometer(nm)even sub-nm device applications owing to their width of few-atoms scale and free dandling bonds states.Although several 1D AWs have been experimentally prepared,few 1D AW candidates could be practically applied in devices owing to lack of enough suitable 1D AWs.Herein,367 kinds of 1D AWs have been screened and the corresponding computational database including structures,electronic structures,magnetic states,and stabilities of these 1D AWs has been organized and established.Among these systems,unary and binary 1D AWs with relatively small exfoliation energy are thermodynamically stable and theoretically feasible to be exfoliated.More significantly,rich quantum states emerge,such as 1D semiconductors,1D metals,1D semimetals,and 1D magnetism.This database will offer an ideal platform to further explore exotic quantum states and exploit practical device applications using 1D materials.The database are openly available at http://www.dx.doi.org/10.11922/sciencedb.j00113.00004.展开更多
The structural, anisotropic elastic properties and the ideal compressive and tensile strengths of titanium diboride （TiB2） were investigated using first-principles calculations based on density functional theory. Th...The structural, anisotropic elastic properties and the ideal compressive and tensile strengths of titanium diboride （TiB2） were investigated using first-principles calculations based on density functional theory. The stress-strain relationships of TiB2 under 〈10i0〉, 〈12i0〉, and 〈0001〉 compressive loads were calculated. Our results showed that the ideal uniaxial compressive strengths are ｜σ〈02i0〉）｜ = 142.96 GPa, ｜σ〈0001〉 ] = 188.75 GPa, and ｜σ〈10i0〉｜ = 245.33 GPa, at strains -0.16, -0.32, and -0.24, respectively. The variational trend is just the opposite to that of the ideal tensile strength with σ〈10i0〉 = 44.13 GPa, σ〈0001〉 = 47.03 GPa, and σ〈i2i0〉 = 56.09 GPa, at strains 0.14, 0.28, and 0.22, respectively. Furthermore, it was found that TiB2 is much stronger under compression than in tension. The ratios of the ideal compressive to tensile strengths are 5.56, 2.55, and 4.01 for crystallographic directions （10i0）, 〈12i0〉, and 〈0001〉, respectively. The present results are in excellent agreement with the most recent experimental data and should be helpful to the understanding of the compressive property of TiB2.展开更多
In this study the pseudo-potential method is used to investigate the structural, electronic, and thermodynamic proper- ties of ZnOl_xSx semiconductor materials. The results show that the electronic properties are foun...In this study the pseudo-potential method is used to investigate the structural, electronic, and thermodynamic proper- ties of ZnOl_xSx semiconductor materials. The results show that the electronic properties are found to be improved when calculated by using LDA ~ U functional as compared with local density approximation （LDA）. At various concentrations the ground-state properties are determined for bulk materials ZnO, ZnS, and their tertiary alloys in cubic zinc-blende phase. From the results, a minor difference is observed between the lattice parameters from Vegard＇s law and other calculated results, which may be due to the large mismatch between lattice parameters of binary compounds ZnO and ZnS. A small deviation in the bulk modulus from linear concentration dependence is also observed for each of these alloys. The ther- modynamic properties, including the phonon contribution to Helmholtz free energy △F, phonon contribution to internal energy △E, and specific iheat at constant-volume Cv, are calculated within quasi-harmonic approximation based on the calculated phonon dispersion relations.展开更多
The global greenhouse effect makes it urgent to deal with the increasing greenhouse gases. In this paper the performance of MgO-decorated carbon nanotubes for CO2 adsorption is investigated through first principles ca...The global greenhouse effect makes it urgent to deal with the increasing greenhouse gases. In this paper the performance of MgO-decorated carbon nanotubes for CO2 adsorption is investigated through first principles calculations. The results show that the MgO-decorated carbon nanotubes can adsorb CO2 well and are relatively insensitive to O2 and N2 at the same time. The binding energy arrives at 1.18 eV for the single-MgO-decorated carbon nanotube adsorbing one CO2 molecule, while the corresponding values for O2 and N2 are 0.55 eV and 0.06 eV, respectively. In addition, multi-molecule adsorption is also proved to be very satisfactory. These results indicate that MgO-decorated carbon nanotubes have great potential applications in industrial and environmental processes.展开更多
We report a study of the electronic structure and optical properties of uranium dioxide （U02） based on the ab-initio density-functional theory and using the generalized gradient approximation. To correctly describe ...We report a study of the electronic structure and optical properties of uranium dioxide （U02） based on the ab-initio density-functional theory and using the generalized gradient approximation. To correctly describe the strong correlation between 5 f electrons of a uranium atom, we employ the on-site Hubbard U correction term and optimize the correlation parameter of the bulk uranium dioxide. Then we give the structural and electronic properties of the ground state of uranium dioxide. Based on the accurate electronic structure, we calculate the complex dielectric function of UO2 and the related optieM properties, such as reflectivity, refractive index, extinction index, energy loss spectra, and absorption coefficient.展开更多
Sulfide nanocrystals and their composites have shown great potential in the thermoelectric(TE)field due to their extremely low thermal conductivity.Recently a solid and hollow metastable Au2S nanocrystalline has been ...Sulfide nanocrystals and their composites have shown great potential in the thermoelectric(TE)field due to their extremely low thermal conductivity.Recently a solid and hollow metastable Au2S nanocrystalline has been successfully synthesized.Herein,we study the TE properties of this bulk Au2S by first-principles calculations and semiclassical Boltzmann transport theory,which provides the basis for its further experimental studies.Our results indicate that the highly twofold degeneracy of the bands appears at theΓpoint in the Brillouin zone,resulting in a high Seebeck coefficient.Besides,Au2S exhibits an ultra-low lattice thermal conductivity(~0.88 W·m^-1·K^-1 at 700 K).At 700 K,the thermoelectric figure of merit of the optimal p-type doping is close to 1.76,which is higher than 0.8 of ZrSb at 700 K and 1.4 of PtTe at 750 K.Our work clearly demonstrates the advantages of Au2S as a TE material and would greatly inspire further experimental studies and verifications.展开更多
The structural, magnetic and electronic properties of the double perovskite Ba2SmNbO6 （for the simple cubic structure where no octahedral tilting exists anymore） are studied using the density functional theory withi...The structural, magnetic and electronic properties of the double perovskite Ba2SmNbO6 （for the simple cubic structure where no octahedral tilting exists anymore） are studied using the density functional theory within the generalized gradient approximation as well as taking into account the on-site Coulomb repulsive interaction. The total energy, the spin magnetic moment, the band structure and the density of states are calculated. The optimization of the lattice constants is 8.5173 A, which is in good agreement with the experimental value 8.5180 A. The calculations reveal that Ba2SmNbO6 has a stable ferromagnetic ground state and the spin magnetic moment per molecule is 5.00μB/f.u. which comes mostly from the Sin3＋ ion only. By analysis of the band structure, the compound exhibits the direct band gap material and half-metallic ferromagnetic nature with 100% spin-up polarization, which implies potential applications of this new lanthanide compound in magneto-electronic and spintronic devices.展开更多
Calorimetric measurements are performed to determine the specific heat of Si-xat.% Ge(where x = 0, 10, 30,50, 70, 90 and 100) alloys within a broad temperature range from 123 to 823 K. The measured specific heat incre...Calorimetric measurements are performed to determine the specific heat of Si-xat.% Ge(where x = 0, 10, 30,50, 70, 90 and 100) alloys within a broad temperature range from 123 to 823 K. The measured specific heat increases dramatically at low temperatures, and the composition dependence of specific heat is evaluated from the experimental results. Meanwhile, the specific heat at constant volume, the thermal expansion, and the bulk modulus of Si and Ge are investigated by the first principle calculations combined with the quasiharmonic approximation. The negative thermal expansion is observed for both Si and Ge. Furthermore, the isobaric specific heat of Si and Ge is calculated correspondingly from OK to their melting points, which is verified by the measured results and accounts for the temperature dependence in a still boarder range.展开更多
The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_（1-x）Te_x in the zinc blende phase. It is observed that the electronic properties are improv...The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_（1-x）Te_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA ＋ U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure Cd Se and Cd Te binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.展开更多
To maximize the catalytic performance of MoS_(2) in the hydrogen evolution reaction,we investigate the electrocatalytic and photocatalytic performance of monolayer MoS_(2) doped with noble metal(Ag,Au,Cu,Pd,and Pt)usi...To maximize the catalytic performance of MoS_(2) in the hydrogen evolution reaction,we investigate the electrocatalytic and photocatalytic performance of monolayer MoS_(2) doped with noble metal(Ag,Au,Cu,Pd,and Pt)using first principles calculation combined with the climbing image nudged elastic band method.We find the band gap of the monolayer MoS_(2) is reduced significantly by the noble metal doping,which is unfavorable to improving its photocatalytic performance.The optical absorption coefficient shows that the doping does not increase the ability of the monolayer MoS_(2) to absorb visible light.The monolayer MoS_(2) doped with the noble metal is not a potential photocatalyst for the hydrogen evolution reaction because the band edge position of the conduction band minimum is lower than-4.44 eV,the reduction potential of H^(+)/H_(2).Fortunately,the band gap reduction increases the electron transport performance of the monolayer MoS_(2),and the activation energy of water splitting is greatly reduced by the noble metal doping,especially the Pt doping.On the whole,noble metal doping can enhance the electrocatalytic performance of the monolayer MoS_(2).展开更多
The mechanical properties,thermodynamic properties and electronic structure of Mo1-xTax(Mo-Ta)alloys(x=0,0.0625,0.125,0.25,0.3125,0.5 and 1)were calculated by using firstprinciples.The electronic structure of Mo-Ta al...The mechanical properties,thermodynamic properties and electronic structure of Mo1-xTax(Mo-Ta)alloys(x=0,0.0625,0.125,0.25,0.3125,0.5 and 1)were calculated by using firstprinciples.The electronic structure of Mo-Ta alloys was analysed by the projected density of states(PDOS).The low temperature heat capacity was estimated by Fermi energy and Debye temperature.It is shown that the formation enthalpy will decrease with the increase of Ta content,and the cohesive energy will increase with the increase of the Ta content.On the other hand,the addition of Ta atoms will reduce the strength and improve the ductility of Mo-Ta alloys,the Debye temperature will decrease and the low temperature heat capacity will be improved with the increase of the Ta content.All these results will be useful for the research of new plasma grid(PG)materials,which is mainly used in neutral beam injection(NBI)systems to produce negative hydrogen ions.展开更多
An important challenge facing K-ion batteries lies in exploring earth-abundant and safe cathode materials that can provide high capacity with high migration rate of K ions.Here,we propose a simple and efficient method...An important challenge facing K-ion batteries lies in exploring earth-abundant and safe cathode materials that can provide high capacity with high migration rate of K ions.Here,we propose a simple and efficient method for searching potential K cathode materials with first principles calculations.Our screening is based on combinations of weight capacity,K ion occupation ratio,volume change per K,and valence limit.With this screening method we predicted a series of potential K ions cathodes with favorable electrochemical performance,such as K_(2)VPO_(4)CO_(3)-like structures with 1 D diffusion channels,3 D channel structures K_(2)CoSiO_(4),layered materials KCoO_(2),KCrO_(2),KVF_(4) and K_(5)V_(3)F_(14),and others.These potential cathodes have small volume changes,suitable voltage,and high capacity,with small diffusion barriers.They may be useful in K-ion batteries with high energy density and rate performance.展开更多
The intercalation of heteroatoms between graphene and metal substrates is a promising method for integrating epitaxial graphene with functional materials.Various elements and their oxides have been successfully interc...The intercalation of heteroatoms between graphene and metal substrates is a promising method for integrating epitaxial graphene with functional materials.Various elements and their oxides have been successfully intercalated into graphene/metal interfaces to form graphene-based heterostructures,showing potential applications in electronic devices.Here we theoretically investigate the hafnium intercalation between graphene and Ir(111).It is found that the penetration barrier of Hf atom is significantly large due to its large atomic radius,which suggests that hafnium intercalation should be carried out with low deposition doses of Hf atoms and high annealing temperatures.Our results show the different intercalation behaviors of a large-size atom and provide guidance for the integration of graphene and hafnium oxide in device applications.展开更多
The electronic properties（Fermi surface,band structure,and density of states（DOS）） of Al-based alloys AlM3（M=Zr and Cu） and AlCu2Zr are investigated using the first-principles pseudopotential plane wave method w...The electronic properties（Fermi surface,band structure,and density of states（DOS）） of Al-based alloys AlM3（M=Zr and Cu） and AlCu2Zr are investigated using the first-principles pseudopotential plane wave method within the generalized gradient approximation（GGA）.The structural parameters and elastic constants are evaluated and compared with other available data.Also,the pressure dependences of mechanical properties of the compounds are studied.The temperature dependence of adiabatic bulk modulus,Debye temperature,specific heat,thermal expansion coefficient,entropy,and internal energy are all obtained for the first time through quasi-harmonic Debye model with phononic effects for T = 0 K-100 K.The parameters of optical properties（dielectric functions,refractive index,extinction coefficient,absorption spectrum,conductivity,energy-loss spectrum,and reflectivity） of the compounds are calculated and discussed for the first time.The reflectivities of the materials are quite high in the IR-visible-UV region up to ~ 15 eV,showing that they promise to be good coating materials to avoid solar heating.Some of the properties are also compared with those of the Al-based Ni3 Al compound.展开更多
From first principle calculations, we demonstrate that LiXS_2（X = Ga, In） compounds have potential applications as cathode materials for Li ion batteries. It is shown that Li can be extracted from the LiXS_2 lattice...From first principle calculations, we demonstrate that LiXS_2（X = Ga, In） compounds have potential applications as cathode materials for Li ion batteries. It is shown that Li can be extracted from the LiXS_2 lattice with relatively small volume change and the XS_4 tetrahedron structure framework remains stable upon delithiation. The theoretical capacity and average intercalation potential of the LiGaS_2（LiInS_2） cathode are 190.4（144._2） m Ah/g and 3.50 V（3.53 V）. The electronic structures of the LiXS_2 are insulating with band gaps of _2.88 eV and 1.99 eV for X = Ga and In, respectively.However, Li vacancies, which are formed through delithiation, change the electronic structure substantially from insulating to metallic structure, indicating that the electrical conductivities of the LiXS_2 compounds should be good during cycling.Li ion migration energy barriers are also calculated, and the results show that Li ion diffusions in the LiXS_2 compounds can be as good as those in the currently widely used electrode materials.展开更多
In nanomaterials, optical anisotropies reveal a fundamental relationship between structural and optical properties, in which directional optical properties can be exploited to enhance the performance of optoelectronic...In nanomaterials, optical anisotropies reveal a fundamental relationship between structural and optical properties, in which directional optical properties can be exploited to enhance the performance of optoelectronic devices. First principles calculation based on density functional theory （DFT） with the generalized gradient approximation （GGA） are carried out to investigate the energy band gap structure on silicon （Si） and germanium （Ge） nanofilms. Simulation results show that the band gaps in Si （100） and Ge （111） nanofilms become the direct-gap structure in the thickness range less than 7.64 nm and 7.25 nm respectively, but the band gaps of Si （111） and Ge （110） nanofilms still keep in an indirect-gap structure and are independent on film thickness, and the band gaps of Si （110） and Ge （100） nanofilms could be transferred into the direct-gap structure in nanofilms with smaller thickness. It is amazing that the band gaps of Si（1-x）/ZGexSi（1-x）/2 sandwich structure become the direct-gap structure in a certain area whether （111） or （100） surface. The band structure change of Si and Ge thin films in three orientations is not the same and the physical mechanism is very interesting, where the changes of the band gaps on the Si and Ge nanofilms follow the quantum confinement effects.展开更多
Recently,metal-graphene nanocomposite system has aroused much interest due to its radiation tolerance behavior.However,the related atomic mechanism for the metal-graphene interface is still unknown.Further,stainless s...Recently,metal-graphene nanocomposite system has aroused much interest due to its radiation tolerance behavior.However,the related atomic mechanism for the metal-graphene interface is still unknown.Further,stainless steels with Fe as main matrix are widely used in nuclear systems.Therefore,in this study,the atomic behaviors of point defects and helium(He) atoms at the Fe(110)-graphene interface are investigated systematically by first principles calculations.The results indicate that graphene interacts strongly with the Fe(110) substrate.In comparison with those of the original graphene and bulk Fe,the formation energy values of C vacancies and Fe point defects decrease significantly for Fe(110)-graphene.However,as He atoms have a high migration barrier and large binding energy at the interface,they are trapped at the interface once they enter into it.These theoretical results suggest that the Fe(110)-graphene interface acts as a strong sink that traps defects,suggesting the potential usage of steel-graphene with multiply interface structures for tolerating the radiation damage.展开更多
The electronic structures and magnetic properties of diverse transition metal (TM=Fe, Co, and Ni) and nitrogen (N) co-doped monolayer MoS2 are investigated by using density functional theory. The results show that the...The electronic structures and magnetic properties of diverse transition metal (TM=Fe, Co, and Ni) and nitrogen (N) co-doped monolayer MoS2 are investigated by using density functional theory. The results show that the intrinsic MoS2 does not have magnetism initially, but doped with TM (TM=Fe, Co, and Ni) the MoS2 possesses an obvious magnetism distinctly. The magnetic moment mainly comes from unpaired Mo:4d orbitals and the d orbitals of the dopants, as well as the S:3p states. However, the doping system exhibits certain half-metallic properties, so we select N atoms in the V family as a dopant to adjust its half-metal characteristics. The results show that the (Fe, N) co-doped MoS2 can be a satisfactory material for applications in spintronic devices. On this basis, the most stable geometry of the (2Fe-N) co-doped MoS2 system is determined by considering the different configurations of the positions of the two Fe atoms. It is found that the ferromagnetic mechanism of the (2Fe-N) co-doped MoS2 system is caused by the bond spin polarization mechanism of the Fe-Mo-Fe coupling chain. Our results verify that the (Fe, N) co-doped single-layer MoS2 has the conditions required to become a dilute magnetic semiconductor.展开更多
Double perovskite Bi2 FeCrO6 , related with multiferroic BiFeO3 , is very interesting because of its strong ferroelectricity and high magnetic Curie temperature beyond room temperature. We investigate its electronic s...Double perovskite Bi2 FeCrO6 , related with multiferroic BiFeO3 , is very interesting because of its strong ferroelectricity and high magnetic Curie temperature beyond room temperature. We investigate its electronic structure and magnetic and optical properties by using a full-potential density-functional method. Our optimization shows that it is a robust ferrimagnetic semiconductor. This nonmetallic phase is formed due to crystal field splitting and spin exchange splitting, in contrast to previous studies. Spin exchange constants and optical properties are calculated. Our Monte Carlo magnetic Curie temperature is 450 K, much higher than any previously calculated value and consistent with experimental results. Our study and analysis reveal that the main magnetic mechanism is an antiferromagnetic superexchange between Fe and Cr over the intermediate O atom. These results are useful in understanding such perovskite materials and exploring their potential applications.展开更多
Grasping the underlying mechanisms behind the low lattice thermal conductivity of materials is essential for the efficient design and development of high-performance thermoelectric materials and thermal barrier coatin...Grasping the underlying mechanisms behind the low lattice thermal conductivity of materials is essential for the efficient design and development of high-performance thermoelectric materials and thermal barrier coating materials.In this paper,we present a first-principles calculations of the phonon transport properties of Janus Pb_(2)PAs and Pb_(2)SbAs monolayers.Both materials possess low lattice thermal conductivity,at least two orders of magnitude lower than graphene and h-BN.The room temperature thermal conductivity of Pb_(2)SbAs(0.91 W/m K)is only a quarter of that of Pb_(2)PAs(3.88 W/m K).We analyze in depth the bonding,lattice dynamics,and phonon mode level information of these materials.Ultimately,it is determined that the synergistic effect of low group velocity due to weak bonding and strong phonon anharmonicity is the fundamental cause of the intrinsic low thermal conductivity in these Janus structures.Relative regular residual analysis further indicates that the four-phonon processes are limited in Pb_(2)PAs and Pb_(2)SbAs,and the three-phonon scattering is sufficient to describe their anharmonicity.In this study,the thermal transport properties of Janus Pb_(2)PAs and Pb_(2)SbAs monolayers are illuminated based on fundamental physical mechanisms,and the low lattice thermal conductivity endows them with the potential applications in the field of thermal barriers and thermoelectrics.展开更多
基金the National Key Research and Development Program of China(Grant No.2017YFE0129000)the National Natural Science Foundation of China(Grant Nos.51871121,11874223,and 11404172).
文摘Low dimensional materials are suitable candidates applying in next-generation high-performance electronic,optoelectronic,and energy storage devices because of their uniquely physical and chemical properties.In particular,one-dimensional(1D)atomic wires(AWs)exfoliating from 1D van der Waals(vdW)bulks are more promising in next generation nanometer(nm)even sub-nm device applications owing to their width of few-atoms scale and free dandling bonds states.Although several 1D AWs have been experimentally prepared,few 1D AW candidates could be practically applied in devices owing to lack of enough suitable 1D AWs.Herein,367 kinds of 1D AWs have been screened and the corresponding computational database including structures,electronic structures,magnetic states,and stabilities of these 1D AWs has been organized and established.Among these systems,unary and binary 1D AWs with relatively small exfoliation energy are thermodynamically stable and theoretically feasible to be exfoliated.More significantly,rich quantum states emerge,such as 1D semiconductors,1D metals,1D semimetals,and 1D magnetism.This database will offer an ideal platform to further explore exotic quantum states and exploit practical device applications using 1D materials.The database are openly available at http://www.dx.doi.org/10.11922/sciencedb.j00113.00004.
文摘The structural, anisotropic elastic properties and the ideal compressive and tensile strengths of titanium diboride （TiB2） were investigated using first-principles calculations based on density functional theory. The stress-strain relationships of TiB2 under 〈10i0〉, 〈12i0〉, and 〈0001〉 compressive loads were calculated. Our results showed that the ideal uniaxial compressive strengths are ｜σ〈02i0〉）｜ = 142.96 GPa, ｜σ〈0001〉 ] = 188.75 GPa, and ｜σ〈10i0〉｜ = 245.33 GPa, at strains -0.16, -0.32, and -0.24, respectively. The variational trend is just the opposite to that of the ideal tensile strength with σ〈10i0〉 = 44.13 GPa, σ〈0001〉 = 47.03 GPa, and σ〈i2i0〉 = 56.09 GPa, at strains 0.14, 0.28, and 0.22, respectively. Furthermore, it was found that TiB2 is much stronger under compression than in tension. The ratios of the ideal compressive to tensile strengths are 5.56, 2.55, and 4.01 for crystallographic directions （10i0）, 〈12i0〉, and 〈0001〉, respectively. The present results are in excellent agreement with the most recent experimental data and should be helpful to the understanding of the compressive property of TiB2.
基金the Higher Education Commission of Pakistan for partial funding.
文摘In this study the pseudo-potential method is used to investigate the structural, electronic, and thermodynamic proper- ties of ZnOl_xSx semiconductor materials. The results show that the electronic properties are found to be improved when calculated by using LDA ~ U functional as compared with local density approximation （LDA）. At various concentrations the ground-state properties are determined for bulk materials ZnO, ZnS, and their tertiary alloys in cubic zinc-blende phase. From the results, a minor difference is observed between the lattice parameters from Vegard＇s law and other calculated results, which may be due to the large mismatch between lattice parameters of binary compounds ZnO and ZnS. A small deviation in the bulk modulus from linear concentration dependence is also observed for each of these alloys. The ther- modynamic properties, including the phonon contribution to Helmholtz free energy △F, phonon contribution to internal energy △E, and specific iheat at constant-volume Cv, are calculated within quasi-harmonic approximation based on the calculated phonon dispersion relations.
基金Project supported by the National Natural Science foundation of China (Grant No.60925016)
文摘The global greenhouse effect makes it urgent to deal with the increasing greenhouse gases. In this paper the performance of MgO-decorated carbon nanotubes for CO2 adsorption is investigated through first principles calculations. The results show that the MgO-decorated carbon nanotubes can adsorb CO2 well and are relatively insensitive to O2 and N2 at the same time. The binding energy arrives at 1.18 eV for the single-MgO-decorated carbon nanotube adsorbing one CO2 molecule, while the corresponding values for O2 and N2 are 0.55 eV and 0.06 eV, respectively. In addition, multi-molecule adsorption is also proved to be very satisfactory. These results indicate that MgO-decorated carbon nanotubes have great potential applications in industrial and environmental processes.
基金Supported by the New Century Excellent Talents in University in Ministry of Education of China under Grant No NCET-09-0867
文摘We report a study of the electronic structure and optical properties of uranium dioxide （U02） based on the ab-initio density-functional theory and using the generalized gradient approximation. To correctly describe the strong correlation between 5 f electrons of a uranium atom, we employ the on-site Hubbard U correction term and optimize the correlation parameter of the bulk uranium dioxide. Then we give the structural and electronic properties of the ground state of uranium dioxide. Based on the accurate electronic structure, we calculate the complex dielectric function of UO2 and the related optieM properties, such as reflectivity, refractive index, extinction index, energy loss spectra, and absorption coefficient.
基金the National Natural Science Foundation of China(Grant Nos.11504312,11775102,and 11805088)the National Basic Research Program of China(Grant No.2015CB921103)+2 种基金China Postdoctoral Science Foundation(Grant No.2018M641477)Guangdong Provincial Department of Science and Technology,China(Grant No.2018A0303100013)the Fundamental Research Funds for the Central Universities,China(Lanzhou University,Grant No.lzujbky-2018-19).
文摘Sulfide nanocrystals and their composites have shown great potential in the thermoelectric(TE)field due to their extremely low thermal conductivity.Recently a solid and hollow metastable Au2S nanocrystalline has been successfully synthesized.Herein,we study the TE properties of this bulk Au2S by first-principles calculations and semiclassical Boltzmann transport theory,which provides the basis for its further experimental studies.Our results indicate that the highly twofold degeneracy of the bands appears at theΓpoint in the Brillouin zone,resulting in a high Seebeck coefficient.Besides,Au2S exhibits an ultra-low lattice thermal conductivity(~0.88 W·m^-1·K^-1 at 700 K).At 700 K,the thermoelectric figure of merit of the optimal p-type doping is close to 1.76,which is higher than 0.8 of ZrSb at 700 K and 1.4 of PtTe at 750 K.Our work clearly demonstrates the advantages of Au2S as a TE material and would greatly inspire further experimental studies and verifications.
文摘The structural, magnetic and electronic properties of the double perovskite Ba2SmNbO6 （for the simple cubic structure where no octahedral tilting exists anymore） are studied using the density functional theory within the generalized gradient approximation as well as taking into account the on-site Coulomb repulsive interaction. The total energy, the spin magnetic moment, the band structure and the density of states are calculated. The optimization of the lattice constants is 8.5173 A, which is in good agreement with the experimental value 8.5180 A. The calculations reveal that Ba2SmNbO6 has a stable ferromagnetic ground state and the spin magnetic moment per molecule is 5.00μB/f.u. which comes mostly from the Sin3＋ ion only. By analysis of the band structure, the compound exhibits the direct band gap material and half-metallic ferromagnetic nature with 100% spin-up polarization, which implies potential applications of this new lanthanide compound in magneto-electronic and spintronic devices.
基金Supported by the National Natural Science Foundation of China under Grant Nos 51522102,51734008,51327901 and 51474175
文摘Calorimetric measurements are performed to determine the specific heat of Si-xat.% Ge(where x = 0, 10, 30,50, 70, 90 and 100) alloys within a broad temperature range from 123 to 823 K. The measured specific heat increases dramatically at low temperatures, and the composition dependence of specific heat is evaluated from the experimental results. Meanwhile, the specific heat at constant volume, the thermal expansion, and the bulk modulus of Si and Ge are investigated by the first principle calculations combined with the quasiharmonic approximation. The negative thermal expansion is observed for both Si and Ge. Furthermore, the isobaric specific heat of Si and Ge is calculated correspondingly from OK to their melting points, which is verified by the measured results and accounts for the temperature dependence in a still boarder range.
文摘The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_（1-x）Te_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA ＋ U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure Cd Se and Cd Te binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.
基金the Joint Funds of the National Natural Science Foundation of China(Grant No.U1967212)the National Science and Technology Major Project of China(Grant No.2019XS06004009)the Fundamental Research Funds for the Central Universities(Grant No.2018ZD10).
文摘To maximize the catalytic performance of MoS_(2) in the hydrogen evolution reaction,we investigate the electrocatalytic and photocatalytic performance of monolayer MoS_(2) doped with noble metal(Ag,Au,Cu,Pd,and Pt)using first principles calculation combined with the climbing image nudged elastic band method.We find the band gap of the monolayer MoS_(2) is reduced significantly by the noble metal doping,which is unfavorable to improving its photocatalytic performance.The optical absorption coefficient shows that the doping does not increase the ability of the monolayer MoS_(2) to absorb visible light.The monolayer MoS_(2) doped with the noble metal is not a potential photocatalyst for the hydrogen evolution reaction because the band edge position of the conduction band minimum is lower than-4.44 eV,the reduction potential of H^(+)/H_(2).Fortunately,the band gap reduction increases the electron transport performance of the monolayer MoS_(2),and the activation energy of water splitting is greatly reduced by the noble metal doping,especially the Pt doping.On the whole,noble metal doping can enhance the electrocatalytic performance of the monolayer MoS_(2).
基金supported by National Natural Science Foundation of China(No.11820101004)the National Key R&D Program of China(2017YFE0300100,2017YFE0301100)。
文摘The mechanical properties,thermodynamic properties and electronic structure of Mo1-xTax(Mo-Ta)alloys(x=0,0.0625,0.125,0.25,0.3125,0.5 and 1)were calculated by using firstprinciples.The electronic structure of Mo-Ta alloys was analysed by the projected density of states(PDOS).The low temperature heat capacity was estimated by Fermi energy and Debye temperature.It is shown that the formation enthalpy will decrease with the increase of Ta content,and the cohesive energy will increase with the increase of the Ta content.On the other hand,the addition of Ta atoms will reduce the strength and improve the ductility of Mo-Ta alloys,the Debye temperature will decrease and the low temperature heat capacity will be improved with the increase of the Ta content.All these results will be useful for the research of new plasma grid(PG)materials,which is mainly used in neutral beam injection(NBI)systems to produce negative hydrogen ions.
基金supported by the National Key R&D Program of China(Grant No.2016YFA0200400)the National Natural Science Foundation of China(Grant No.11504123 and No.51627805)。
文摘An important challenge facing K-ion batteries lies in exploring earth-abundant and safe cathode materials that can provide high capacity with high migration rate of K ions.Here,we propose a simple and efficient method for searching potential K cathode materials with first principles calculations.Our screening is based on combinations of weight capacity,K ion occupation ratio,volume change per K,and valence limit.With this screening method we predicted a series of potential K ions cathodes with favorable electrochemical performance,such as K_(2)VPO_(4)CO_(3)-like structures with 1 D diffusion channels,3 D channel structures K_(2)CoSiO_(4),layered materials KCoO_(2),KCrO_(2),KVF_(4) and K_(5)V_(3)F_(14),and others.These potential cathodes have small volume changes,suitable voltage,and high capacity,with small diffusion barriers.They may be useful in K-ion batteries with high energy density and rate performance.
基金Project supported by the National Natural Science Foundation of China(Grant No.61888102)the Strategic Priority Research Program of the Chinese Academy of Sciences(Grant No.XDB30000000)the Fundamental Research Funds for the Central Universities,China。
文摘The intercalation of heteroatoms between graphene and metal substrates is a promising method for integrating epitaxial graphene with functional materials.Various elements and their oxides have been successfully intercalated into graphene/metal interfaces to form graphene-based heterostructures,showing potential applications in electronic devices.Here we theoretically investigate the hafnium intercalation between graphene and Ir(111).It is found that the penetration barrier of Hf atom is significantly large due to its large atomic radius,which suggests that hafnium intercalation should be carried out with low deposition doses of Hf atoms and high annealing temperatures.Our results show the different intercalation behaviors of a large-size atom and provide guidance for the integration of graphene and hafnium oxide in device applications.
文摘The electronic properties（Fermi surface,band structure,and density of states（DOS）） of Al-based alloys AlM3（M=Zr and Cu） and AlCu2Zr are investigated using the first-principles pseudopotential plane wave method within the generalized gradient approximation（GGA）.The structural parameters and elastic constants are evaluated and compared with other available data.Also,the pressure dependences of mechanical properties of the compounds are studied.The temperature dependence of adiabatic bulk modulus,Debye temperature,specific heat,thermal expansion coefficient,entropy,and internal energy are all obtained for the first time through quasi-harmonic Debye model with phononic effects for T = 0 K-100 K.The parameters of optical properties（dielectric functions,refractive index,extinction coefficient,absorption spectrum,conductivity,energy-loss spectrum,and reflectivity） of the compounds are calculated and discussed for the first time.The reflectivities of the materials are quite high in the IR-visible-UV region up to ~ 15 eV,showing that they promise to be good coating materials to avoid solar heating.Some of the properties are also compared with those of the Al-based Ni3 Al compound.
基金Project supported by the National High Technology and Development Key Program,China(Grant No.2015AA034201)the National Natural Science Foundation of China(Grant Nos.11234013 and 11264014)+1 种基金the Natural Science Foundation of Jiangxi Province,China(Grant Nos.20133ACB21010,20142BAB212002,and 20132BAB212005)the Foundation of Jiangxi Provincial Education Committee,China(Grant Nos.GJJ14254 and KJLD14024)
文摘From first principle calculations, we demonstrate that LiXS_2（X = Ga, In） compounds have potential applications as cathode materials for Li ion batteries. It is shown that Li can be extracted from the LiXS_2 lattice with relatively small volume change and the XS_4 tetrahedron structure framework remains stable upon delithiation. The theoretical capacity and average intercalation potential of the LiGaS_2（LiInS_2） cathode are 190.4（144._2） m Ah/g and 3.50 V（3.53 V）. The electronic structures of the LiXS_2 are insulating with band gaps of _2.88 eV and 1.99 eV for X = Ga and In, respectively.However, Li vacancies, which are formed through delithiation, change the electronic structure substantially from insulating to metallic structure, indicating that the electrical conductivities of the LiXS_2 compounds should be good during cycling.Li ion migration energy barriers are also calculated, and the results show that Li ion diffusions in the LiXS_2 compounds can be as good as those in the currently widely used electrode materials.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11264007 and 61465003)
文摘In nanomaterials, optical anisotropies reveal a fundamental relationship between structural and optical properties, in which directional optical properties can be exploited to enhance the performance of optoelectronic devices. First principles calculation based on density functional theory （DFT） with the generalized gradient approximation （GGA） are carried out to investigate the energy band gap structure on silicon （Si） and germanium （Ge） nanofilms. Simulation results show that the band gaps in Si （100） and Ge （111） nanofilms become the direct-gap structure in the thickness range less than 7.64 nm and 7.25 nm respectively, but the band gaps of Si （111） and Ge （110） nanofilms still keep in an indirect-gap structure and are independent on film thickness, and the band gaps of Si （110） and Ge （100） nanofilms could be transferred into the direct-gap structure in nanofilms with smaller thickness. It is amazing that the band gaps of Si（1-x）/ZGexSi（1-x）/2 sandwich structure become the direct-gap structure in a certain area whether （111） or （100） surface. The band structure change of Si and Ge thin films in three orientations is not the same and the physical mechanism is very interesting, where the changes of the band gaps on the Si and Ge nanofilms follow the quantum confinement effects.
基金Project supported by the Nuclear Power Technology Innovation Center ProgramNational Defense Science&Technology Industry,China(Grant No.HDLCXZX-2019-ZH-028)。
文摘Recently,metal-graphene nanocomposite system has aroused much interest due to its radiation tolerance behavior.However,the related atomic mechanism for the metal-graphene interface is still unknown.Further,stainless steels with Fe as main matrix are widely used in nuclear systems.Therefore,in this study,the atomic behaviors of point defects and helium(He) atoms at the Fe(110)-graphene interface are investigated systematically by first principles calculations.The results indicate that graphene interacts strongly with the Fe(110) substrate.In comparison with those of the original graphene and bulk Fe,the formation energy values of C vacancies and Fe point defects decrease significantly for Fe(110)-graphene.However,as He atoms have a high migration barrier and large binding energy at the interface,they are trapped at the interface once they enter into it.These theoretical results suggest that the Fe(110)-graphene interface acts as a strong sink that traps defects,suggesting the potential usage of steel-graphene with multiply interface structures for tolerating the radiation damage.
基金Project supported by the Key Project of the National Natural Science Foundation of China(Grant No.51702089)the National Natural Science Foundation of China(Grant Nos.21603109 and 11804081)+6 种基金the Henan Joint Fund of the National Natural Science Foundation of China(Grant No.U1404216)China Postdoctoral Science Foundation(Grant No.2019M652425)the One Thousand Talent Plan of Shaanxi Province,China,the Natural Science Foundation of Henan Province,China(Grant Nos.182102210305 and 19B430003)the Key Research Project for the Universities of Henan Province,China(Grant No.19A140009)the Doctoral Foundation of Henan Polytechnic University,China(Grant No.B2018-38)the Open Project of Key Laboratory of Radio Frequency and Micro-Nanothe Fund from the Electronics of Jiangsu Province,China(Grant No.LRME201601).
文摘The electronic structures and magnetic properties of diverse transition metal (TM=Fe, Co, and Ni) and nitrogen (N) co-doped monolayer MoS2 are investigated by using density functional theory. The results show that the intrinsic MoS2 does not have magnetism initially, but doped with TM (TM=Fe, Co, and Ni) the MoS2 possesses an obvious magnetism distinctly. The magnetic moment mainly comes from unpaired Mo:4d orbitals and the d orbitals of the dopants, as well as the S:3p states. However, the doping system exhibits certain half-metallic properties, so we select N atoms in the V family as a dopant to adjust its half-metal characteristics. The results show that the (Fe, N) co-doped MoS2 can be a satisfactory material for applications in spintronic devices. On this basis, the most stable geometry of the (2Fe-N) co-doped MoS2 system is determined by considering the different configurations of the positions of the two Fe atoms. It is found that the ferromagnetic mechanism of the (2Fe-N) co-doped MoS2 system is caused by the bond spin polarization mechanism of the Fe-Mo-Fe coupling chain. Our results verify that the (Fe, N) co-doped single-layer MoS2 has the conditions required to become a dilute magnetic semiconductor.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 11174359 and 10874232)by the National Basic Research Program of China (Grant No. 2012CB932302)
文摘Double perovskite Bi2 FeCrO6 , related with multiferroic BiFeO3 , is very interesting because of its strong ferroelectricity and high magnetic Curie temperature beyond room temperature. We investigate its electronic structure and magnetic and optical properties by using a full-potential density-functional method. Our optimization shows that it is a robust ferrimagnetic semiconductor. This nonmetallic phase is formed due to crystal field splitting and spin exchange splitting, in contrast to previous studies. Spin exchange constants and optical properties are calculated. Our Monte Carlo magnetic Curie temperature is 450 K, much higher than any previously calculated value and consistent with experimental results. Our study and analysis reveal that the main magnetic mechanism is an antiferromagnetic superexchange between Fe and Cr over the intermediate O atom. These results are useful in understanding such perovskite materials and exploring their potential applications.
基金Project supported by the Youth Science and Technology Talent Project of Hunan Province of China (Grant No.2022RC1197)the National Natural Science Foundation of China (Grant No.52372260)。
文摘Grasping the underlying mechanisms behind the low lattice thermal conductivity of materials is essential for the efficient design and development of high-performance thermoelectric materials and thermal barrier coating materials.In this paper,we present a first-principles calculations of the phonon transport properties of Janus Pb_(2)PAs and Pb_(2)SbAs monolayers.Both materials possess low lattice thermal conductivity,at least two orders of magnitude lower than graphene and h-BN.The room temperature thermal conductivity of Pb_(2)SbAs(0.91 W/m K)is only a quarter of that of Pb_(2)PAs(3.88 W/m K).We analyze in depth the bonding,lattice dynamics,and phonon mode level information of these materials.Ultimately,it is determined that the synergistic effect of low group velocity due to weak bonding and strong phonon anharmonicity is the fundamental cause of the intrinsic low thermal conductivity in these Janus structures.Relative regular residual analysis further indicates that the four-phonon processes are limited in Pb_(2)PAs and Pb_(2)SbAs,and the three-phonon scattering is sufficient to describe their anharmonicity.In this study,the thermal transport properties of Janus Pb_(2)PAs and Pb_(2)SbAs monolayers are illuminated based on fundamental physical mechanisms,and the low lattice thermal conductivity endows them with the potential applications in the field of thermal barriers and thermoelectrics.
