Sc_(2)O_(3),as a host for solid-state laser gain materials,has advantage of high thermal conductivity and easy matching with activating ions,which is promising in high-power laser applications.Currently,Yb-doped Sc_(2...Sc_(2)O_(3),as a host for solid-state laser gain materials,has advantage of high thermal conductivity and easy matching with activating ions,which is promising in high-power laser applications.Currently,Yb-doped Sc_(2)O_(3) ceramics have been fabricated at very high sintering temperatures,but their optical quality and sintering process still need further improvement.In this work,5%Yb:Sc_(2)O_(3)(in mass)nano-powders were obtained by co-precipitation,and then transparent ceramics were fabricated by vacuum pre-sintering and hot isostatic pressing(HIP)post-treatment.The cubic Yb:Sc_(2)O_(3) nano-powders with good dispersity and an average crystallite of 29 nm were obtained.Influence of pre-sintering temperatures(1500-1700℃)on densification process,microstructure changes,and optical transmittance of Yb:Sc_(2)O_(3) ceramics was detected.Experimental data revealed that all samples have a uniform microstructure,while the average grain sizes increase with the increase of the sintering temperatures.Impressively,the optimum in-line transmittance of Yb:Sc_(2)O_(3) ceramics,pre-sintered at 1550℃after HIP post-treatment,reaches 78.1%(theoretical value of 80%)at 1100 nm.Spectroscopic properties of the Yb:Sc_(2)O_(3) ceramics reveal that the minimum population inversion parameterβ2 and the luminescence decay time of 5%Yb:Sc_(2)O_(3) ceramics are 0.041 and 0.49 ms,respectively,which demonstrate that the optical quality of the Yb:Sc_(2)O_(3) has been improved.Meanwhile,their best vacuum sintering temperature can be controlled down to a lower temperature(1550℃).In conclusion,Yb:Sc_(2)O_(3) nano-powders are successfully synthesized by co-precipitation method,and good optical quality transparent ceramics are fabricated by vacuum pre-sintering at 1550℃and HIP post-treatment.展开更多
Using the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.I...Using the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions.The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV,respectively,which are lower than that of the pure ZrO2(3.349 eV).And optical properties results depict that anion doping,especially C adding,can enhance the static dielectric function,visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal.展开更多
The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity funct...The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious.展开更多
The solution chemical and optical characteristics of formation of amine-terminated polyamidoamine dendrimer G2.0（NH2-PAMAM G2.0）-Au nanocomposites in the aqueous solution of NH2-PAMAM G2.0 at various mole ratios of...The solution chemical and optical characteristics of formation of amine-terminated polyamidoamine dendrimer G2.0（NH2-PAMAM G2.0）-Au nanocomposites in the aqueous solution of NH2-PAMAM G2.0 at various mole ratios of Au（Ⅲ） to NH2-PAMAM G2.0 were studied by both UV-visible spectrometry and fluorospectrometry. The NH2-PAMAM G2.0-Au nanocomposites, with a type of structure in which one Au nanoparticle is surrounded by several NH2-PAMAM G2.0 dendrimers, emit strong bluish violet fluorescence, and are uniform, water soluble and biocompatible as well as very stable in frozen conditions. The size of gold nanoparticles in the nanocomposites is about 2.5 nm and decreases with the increase of NH2-PAMAM G2.0 concentration. The NH2-PAMAM G2.0 plays an important role in acting as host or micro-reactor for Au（Ⅲ） before Au（Ⅲ） reduction and acting as dispersant and stabilizer for gold nanoparticles after Au（Ⅲ） reduction. Preliminary experiments of cells staining to human embryonic lung fibroblast cell lines show that the NH2-PAMAM G2.0-Au nanocomposites can be used as optical imaging markers for bioanalyses and medical diagnoses.展开更多
The electronic structure and optical properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were studied using density-functional theory(DFT) within generalized gradient approximation(GGA).Th...The electronic structure and optical properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were studied using density-functional theory(DFT) within generalized gradient approximation(GGA).The band structure along the higher symmetry axes in the Brillouin zone,the density of states(DOS) and the partial density of states(PDOS) were presented.The calculated energy band structures show that both YZnAsO and LaZnAsO are indirect gap semiconductors with band gap of 1.173 1 eV and 1.166 5 eV,respectively.The DOS and PDOS show the hybridization of Y-O/La-O atom orbits and Zn-As atom orbits.The dielectric function,reflectivity,absorption coefficient,refractive index,electron energy-loss function and optical conductivity were presented in an energy range from 0 to 25 eV for discussing the optical properties of YZnAsO and LaZnAsO.展开更多
The electronic structure and optical properties of VO2 and Au-VO2 were studied using density functional theory. The calculation results show that the interaction between Au and O is stronger than that between V and O....The electronic structure and optical properties of VO2 and Au-VO2 were studied using density functional theory. The calculation results show that the interaction between Au and O is stronger than that between V and O. There exists not only the covalent bonding but also ionic bonding in Au--O bond. The band gap of Au-VO2 is smaller than that of VO〉 while the dielectric constant, conductivity, and intensity of optical absorption of Au-VO2 are larger than those of VO2.展开更多
The electronic structures,chemical bonding,elastic and optical properties of the novel hP24 phase WB3 were investigated by using density-functional theory(DFT) within generalized gradient approximation(GGA).The calcul...The electronic structures,chemical bonding,elastic and optical properties of the novel hP24 phase WB3 were investigated by using density-functional theory(DFT) within generalized gradient approximation(GGA).The calculated energy band structures show that the hP24 phase WB3 is metallic material.The density of state(DOS) and the partial density of state(PDOS) calculations show that the DOS near the Fermi level is mainly from the W 5d and B 2p states.Population analysis suggests that the chemical bonding in hP24-WB3 has predominantly covalent characteristics with mixed covalent-ionic characteristics.Basic physical properties,such as lattice constant,bulk modulus,shear modulus and elastic constants Cij were calculated.The elastic modulus E and Poisson ratio υ were also predicted.The results show that hP24-WB3 phase is mechanically stable and behaves in a brittle manner.Detailed analysis of all optical functions reveals that WB3 is a better dielectric material,and reflectivity spectra show that WB3 can be promised as good coating material in the energy regions of 8.5-11.4 eV and 14.5-15.5 eV.展开更多
GaAs-based nanomaterials are essential for near-infrared nano-photoelectronic devices due to their exceptional optoelectronic properties.However,as the dimensions of GaAs materials decrease,the development of GaAs nan...GaAs-based nanomaterials are essential for near-infrared nano-photoelectronic devices due to their exceptional optoelectronic properties.However,as the dimensions of GaAs materials decrease,the development of GaAs nanowires(NWs)is hindered by type-Ⅱquantum well structures arising from the mixture of zinc blende(ZB)and wurtzite(WZ)phases and surface defects due to the large surface-to-volume ratio.Achieving GaAs-based NWs with high emission efficiency has become a key research focus.In this study,pre-etched silicon substrates were combined with GaAs/AlGaAs core-shell heterostructure to achieve GaAs-based NWs with good perpendicularity,excellent crystal structures,and high emission efficiency by leveraging the shadowing effect and surface passivation.The primary evidence for this includes the prominent free-exciton emission in the variable-temperature spectra and the low thermal activation energy indicated by the variable-power spectra.The findings of this study suggest that the growth method described herein can be employed to enhance the crystal structure and optical properties of otherⅢ-Ⅴlow-dimensional materials,potentially paving the way for future NW devices.展开更多
Organic electrooptical （EO） chromophores are now gaining more attention because the property of organic photorefrative （PR） materials could be controlled by doped EO chromophores. In this paper, nonlinear optical ...Organic electrooptical （EO） chromophores are now gaining more attention because the property of organic photorefrative （PR） materials could be controlled by doped EO chromophores. In this paper, nonlinear optical （NLO） properties of a new group of organic electrooptical chromophores, synthesized recently in our laboratory, were elucidated theoretically with the quantum chemical density functional theory （DFT） and the intermediate neglect of differential overlap Hamilton and the configuration interaction （INDO/CI）, as well as semiemperical Austin Model 1 （AM1） methods. The electronic transition intensity, dipole moment and the second-order polarizability were obtained. The results show this group of chromophores possess appropriate optical absorption property and good electrooptical property and optical activity. The second-order polarizabilities β are as large as the order of 10-29 to 10-28 ESU, indicating the promising applications in the future. The physical mechanism of NLO is discussed by means of molecular orbital and electronic charge distribution.展开更多
This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materi...This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materials for optical devices.Band structure calculations reveal that,except for InSb,all other compounds are direct bandgap semiconductors,with AlN exhibiting a bandgap of 3.245 eV.The valence band maximum of these eight compounds primarily stems from the p-orbitals of Al/In and X.In contrast,the conduction band minimum is influenced by all orbitals,with a predominant contribution from the p-orbitals.The static dielectric constant increased with the expansion of the unit cell volume.Compared to AlX and InX with larger X atoms,AlN and InN showed broader absorption spectra in the near-ultraviolet region and higher photoelectric conductance.Regarding mechanical properties,AlN and InN displayed greater shear and bulk modulus than the other compounds.Moreover,among these eight crystal types,a higher modulus was associated with a lower light loss function value,indicating that AlN and InN have superior transmission efficiency and a wider spectral range in optoelectronic material applications.展开更多
Optical properties of biological tissue are variable due to the changes of micro-structures and scattering constituents after hyperosmotic chemical agents permeates into tissue. The changes of optical properties of bi...Optical properties of biological tissue are variable due to the changes of micro-structures and scattering constituents after hyperosmotic chemical agents permeates into tissue. The changes of optical properties of biological tissue are due to the refractive indices matching between the scatterers with high refractive index and the ground substances, which reduce scattering of tissue. The main reasons are that permeated semipermeable chemical agents with higher refractive index than the ground substances of tissue makes the refractive index of ground substances of tissue higher by the enhancement of the permeated concentration. We studied on the collimated transmittance changes of light penetrating biological tissue after the hyperosmotic chemical agents administrates with different concentration.展开更多
基金National Key R&D Program of China(2023YFE3812005)International Partnership Program of Chinese Academy of Sciences(121631KYSB20200039)+1 种基金National Center for Research and Development(WPC2/1/SCAPOL/2021)Chinese Academy of Sciences President’s International Fellowship Initiative(2024VEA0005,2024VEA0014)。
文摘Sc_(2)O_(3),as a host for solid-state laser gain materials,has advantage of high thermal conductivity and easy matching with activating ions,which is promising in high-power laser applications.Currently,Yb-doped Sc_(2)O_(3) ceramics have been fabricated at very high sintering temperatures,but their optical quality and sintering process still need further improvement.In this work,5%Yb:Sc_(2)O_(3)(in mass)nano-powders were obtained by co-precipitation,and then transparent ceramics were fabricated by vacuum pre-sintering and hot isostatic pressing(HIP)post-treatment.The cubic Yb:Sc_(2)O_(3) nano-powders with good dispersity and an average crystallite of 29 nm were obtained.Influence of pre-sintering temperatures(1500-1700℃)on densification process,microstructure changes,and optical transmittance of Yb:Sc_(2)O_(3) ceramics was detected.Experimental data revealed that all samples have a uniform microstructure,while the average grain sizes increase with the increase of the sintering temperatures.Impressively,the optimum in-line transmittance of Yb:Sc_(2)O_(3) ceramics,pre-sintered at 1550℃after HIP post-treatment,reaches 78.1%(theoretical value of 80%)at 1100 nm.Spectroscopic properties of the Yb:Sc_(2)O_(3) ceramics reveal that the minimum population inversion parameterβ2 and the luminescence decay time of 5%Yb:Sc_(2)O_(3) ceramics are 0.041 and 0.49 ms,respectively,which demonstrate that the optical quality of the Yb:Sc_(2)O_(3) has been improved.Meanwhile,their best vacuum sintering temperature can be controlled down to a lower temperature(1550℃).In conclusion,Yb:Sc_(2)O_(3) nano-powders are successfully synthesized by co-precipitation method,and good optical quality transparent ceramics are fabricated by vacuum pre-sintering at 1550℃and HIP post-treatment.
基金Project(61172047) supported by the National Natural Science Foundation of China
文摘Using the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions.The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV,respectively,which are lower than that of the pure ZrO2(3.349 eV).And optical properties results depict that anion doping,especially C adding,can enhance the static dielectric function,visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal.
文摘The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious.
文摘The solution chemical and optical characteristics of formation of amine-terminated polyamidoamine dendrimer G2.0（NH2-PAMAM G2.0）-Au nanocomposites in the aqueous solution of NH2-PAMAM G2.0 at various mole ratios of Au（Ⅲ） to NH2-PAMAM G2.0 were studied by both UV-visible spectrometry and fluorospectrometry. The NH2-PAMAM G2.0-Au nanocomposites, with a type of structure in which one Au nanoparticle is surrounded by several NH2-PAMAM G2.0 dendrimers, emit strong bluish violet fluorescence, and are uniform, water soluble and biocompatible as well as very stable in frozen conditions. The size of gold nanoparticles in the nanocomposites is about 2.5 nm and decreases with the increase of NH2-PAMAM G2.0 concentration. The NH2-PAMAM G2.0 plays an important role in acting as host or micro-reactor for Au（Ⅲ） before Au（Ⅲ） reduction and acting as dispersant and stabilizer for gold nanoparticles after Au（Ⅲ） reduction. Preliminary experiments of cells staining to human embryonic lung fibroblast cell lines show that the NH2-PAMAM G2.0-Au nanocomposites can be used as optical imaging markers for bioanalyses and medical diagnoses.
基金Project(50474051) supported by the National Natural Science Foundation of China
文摘The electronic structure and optical properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were studied using density-functional theory(DFT) within generalized gradient approximation(GGA).The band structure along the higher symmetry axes in the Brillouin zone,the density of states(DOS) and the partial density of states(PDOS) were presented.The calculated energy band structures show that both YZnAsO and LaZnAsO are indirect gap semiconductors with band gap of 1.173 1 eV and 1.166 5 eV,respectively.The DOS and PDOS show the hybridization of Y-O/La-O atom orbits and Zn-As atom orbits.The dielectric function,reflectivity,absorption coefficient,refractive index,electron energy-loss function and optical conductivity were presented in an energy range from 0 to 25 eV for discussing the optical properties of YZnAsO and LaZnAsO.
基金Project(2014GXNSFAA118342)supported by Guangxi Natural Science Foundation,ChinaProject supported by Open Foundation of Guangxi Key Laboratory for Advanced Materials and Manufacturing Technology,ChinaProject supported by High-level Innovation Team and Outstanding Scholar Program in Guangxi Colleges(the second batch),China
文摘The electronic structure and optical properties of VO2 and Au-VO2 were studied using density functional theory. The calculation results show that the interaction between Au and O is stronger than that between V and O. There exists not only the covalent bonding but also ionic bonding in Au--O bond. The band gap of Au-VO2 is smaller than that of VO〉 while the dielectric constant, conductivity, and intensity of optical absorption of Au-VO2 are larger than those of VO2.
基金Project(11271121)supported by the National Natural Science Foundation of ChinaProject(11JJ2002)supported by the Natural Science Foundation of Hunan Province,China+1 种基金Project(11K038)supported by Key Laboratory of Computational and Stochastic Mathematics of Ministry of Education of ChinaProject(2013GK3130)supported by the Scientific and Technological Plan of Hunan Province,China
文摘The electronic structures,chemical bonding,elastic and optical properties of the novel hP24 phase WB3 were investigated by using density-functional theory(DFT) within generalized gradient approximation(GGA).The calculated energy band structures show that the hP24 phase WB3 is metallic material.The density of state(DOS) and the partial density of state(PDOS) calculations show that the DOS near the Fermi level is mainly from the W 5d and B 2p states.Population analysis suggests that the chemical bonding in hP24-WB3 has predominantly covalent characteristics with mixed covalent-ionic characteristics.Basic physical properties,such as lattice constant,bulk modulus,shear modulus and elastic constants Cij were calculated.The elastic modulus E and Poisson ratio υ were also predicted.The results show that hP24-WB3 phase is mechanically stable and behaves in a brittle manner.Detailed analysis of all optical functions reveals that WB3 is a better dielectric material,and reflectivity spectra show that WB3 can be promised as good coating material in the energy regions of 8.5-11.4 eV and 14.5-15.5 eV.
文摘GaAs-based nanomaterials are essential for near-infrared nano-photoelectronic devices due to their exceptional optoelectronic properties.However,as the dimensions of GaAs materials decrease,the development of GaAs nanowires(NWs)is hindered by type-Ⅱquantum well structures arising from the mixture of zinc blende(ZB)and wurtzite(WZ)phases and surface defects due to the large surface-to-volume ratio.Achieving GaAs-based NWs with high emission efficiency has become a key research focus.In this study,pre-etched silicon substrates were combined with GaAs/AlGaAs core-shell heterostructure to achieve GaAs-based NWs with good perpendicularity,excellent crystal structures,and high emission efficiency by leveraging the shadowing effect and surface passivation.The primary evidence for this includes the prominent free-exciton emission in the variable-temperature spectra and the low thermal activation energy indicated by the variable-power spectra.The findings of this study suggest that the growth method described herein can be employed to enhance the crystal structure and optical properties of otherⅢ-Ⅴlow-dimensional materials,potentially paving the way for future NW devices.
文摘Organic electrooptical （EO） chromophores are now gaining more attention because the property of organic photorefrative （PR） materials could be controlled by doped EO chromophores. In this paper, nonlinear optical （NLO） properties of a new group of organic electrooptical chromophores, synthesized recently in our laboratory, were elucidated theoretically with the quantum chemical density functional theory （DFT） and the intermediate neglect of differential overlap Hamilton and the configuration interaction （INDO/CI）, as well as semiemperical Austin Model 1 （AM1） methods. The electronic transition intensity, dipole moment and the second-order polarizability were obtained. The results show this group of chromophores possess appropriate optical absorption property and good electrooptical property and optical activity. The second-order polarizabilities β are as large as the order of 10-29 to 10-28 ESU, indicating the promising applications in the future. The physical mechanism of NLO is discussed by means of molecular orbital and electronic charge distribution.
文摘This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materials for optical devices.Band structure calculations reveal that,except for InSb,all other compounds are direct bandgap semiconductors,with AlN exhibiting a bandgap of 3.245 eV.The valence band maximum of these eight compounds primarily stems from the p-orbitals of Al/In and X.In contrast,the conduction band minimum is influenced by all orbitals,with a predominant contribution from the p-orbitals.The static dielectric constant increased with the expansion of the unit cell volume.Compared to AlX and InX with larger X atoms,AlN and InN showed broader absorption spectra in the near-ultraviolet region and higher photoelectric conductance.Regarding mechanical properties,AlN and InN displayed greater shear and bulk modulus than the other compounds.Moreover,among these eight crystal types,a higher modulus was associated with a lower light loss function value,indicating that AlN and InN have superior transmission efficiency and a wider spectral range in optoelectronic material applications.
文摘Optical properties of biological tissue are variable due to the changes of micro-structures and scattering constituents after hyperosmotic chemical agents permeates into tissue. The changes of optical properties of biological tissue are due to the refractive indices matching between the scatterers with high refractive index and the ground substances, which reduce scattering of tissue. The main reasons are that permeated semipermeable chemical agents with higher refractive index than the ground substances of tissue makes the refractive index of ground substances of tissue higher by the enhancement of the permeated concentration. We studied on the collimated transmittance changes of light penetrating biological tissue after the hyperosmotic chemical agents administrates with different concentration.
