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
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
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
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
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
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 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 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
(Gd,Lu)_(2)O_(3)∶Eu scintillation ceramics have promising applications in the high-energy X-ray imaging.Eu0.1Gd0.6Lu1.3O3 nano-powders with pure phase were prepared from the precursor calcined at 1050℃for 4 h by the...(Gd,Lu)_(2)O_(3)∶Eu scintillation ceramics have promising applications in the high-energy X-ray imaging.Eu0.1Gd0.6Lu1.3O3 nano-powders with pure phase were prepared from the precursor calcined at 1050℃for 4 h by the co-precipitation method.Using the synthesized nano-powders as initial material,Eu_(0.1)Gd_(0.6)Lu_(1.3)O_(3)ceramics were fabri-cated by vacuum pre-sintering at different temperatures for 2 h and hot isostatic pressing(HIP)at 1750℃for 3 h in ar-gon.The influence of pre-sintering temperature on the microstructure,optical and luminescence properties was investi-gated.The Eu_(0.1)Gd_(0.6)Lu_(1.3)O_(3)ceramics pre-sintered at 1625℃for 2 h combined with HIP post-treatment show the high-est in-line transmittance of 75.2%at 611 nm.The photoluminescence(PL)and X-ray excited luminescence(XEL)spectra of the Eu_(0.1)Gd_(0.6)Lu_(1.3)O_(3)transparent ceramics demonstrate a strong red emission peak at 611 nm due to the^(5)D_(0)→^(7)F_(2) transition of Eu^(3+).The PL,PLE and XEL intensities of the HIP post-treated Eu_(0.1)Gd_(0.6)Lu_(1.3)O_(3)ceramics show a trend of first ascending and then descending with the increase of pre-sintering temperature.The thermally stimulated lumines-cence(TSL)curve of the HIP post-treated Eu_(0.1)Gd_(0.6)Lu_(1.3)O_(3)ceramics presents one high peak at 178 K and two peaks with lower intensities at 253 K and 320 K.The peak at 320 K may be related to oxygen vacancies,and the lumines-cence peak at 178 K is related to defects caused by the valence state changes of Eu^(3+)ions.展开更多
An enhancement of mid-wavelength infrared absorbance is achieved via a cost-effectively chemical method to bend the flakes by grafting two types of alkane octane(C_(8)H_(18))and dodecane(C_(12)H_(26))onto the surface ...An enhancement of mid-wavelength infrared absorbance is achieved via a cost-effectively chemical method to bend the flakes by grafting two types of alkane octane(C_(8)H_(18))and dodecane(C_(12)H_(26))onto the surface terminals respectively.The chain-length of alkane exceeds the bond-length of surface functionalities T(x=O,-OH,-F)so as to introduce intra-flake and inter-flake strains into Ti_(3)C_(2)T_(x)MXene.The electronic microscopy(TEM/AFM)shows obvious edge-fold and tensile/compressive deformation of flake.The alkane termination increases the intrinsic absorbance of Ti_(3)C_(2)T_(x)MXene from no more than 50%up to more than 99%in the mid-wavelength in⁃frared region from 2.5μm to 4.5μm.Such an absorption enhancement attributes to the reduce of infrared reflec⁃tance of Ti_(3)C_(2)T_(x)MXene.The C-H bond skeleton vibration covers the aforementioned region and partially reduces the surface reflectance.Meanwhile,the flake deformation owing to edge-fold and tensile/compression increases the specific surface area so as to increase the absorption as well.These results have applicable value in the area of mid-infrared camouflage.展开更多
Potassium Lithium Niobate (KLN) crystal belongs to tetragonal system and is ferroelectric crystal,which point group is 4mm and space group is P4bm .The melt point of KLN crystal is about 1050℃.KLN crystal possesses t...Potassium Lithium Niobate (KLN) crystal belongs to tetragonal system and is ferroelectric crystal,which point group is 4mm and space group is P4bm .The melt point of KLN crystal is about 1050℃.KLN crystal possesses tungsten bronze structure and its structure general expression is(A 1) 2(A 2) 4C 4(B 1) 2(B 4) 8O 3.KLN crystal is full fill up tungsten bronze structure crystal,in which the light of transmission band is 0.35-5.0μm.KLN crystal has excellent electro optical and nonlinear property and is superior double frequency crystal material for blue light.KLN crystal also is acoustic surface wave and photorefractive material.KLN crystal cracks easily during it grows.But when KLN crystal is doped in Mn 2O 3 to grow Mn∶KLN crystal,the crystal crack is reduced and the photorefractive property of the crystal is enhanced.KLN system is solid solution system and not congruent composition.The compounding ratio of Mn∶KLN crystal which we grew is 47.4mol% Nb 2O 5,17.3mol% Li 2CO 3,35mol% K 2CO 3 and 0.1mol% Mn 2O 3.The purity of Nb 2O 5,Li 2CO 3,K 2CO 3 and Mn 2O 3 is all 99.99%.Czochralski method was used to grow Mn∶KLN crystal.The technical parameters include the axial direction temperature gradient,the crystal growth rate and the rotation rate.Mn∶KLN crystal with 6mm×8mm×20mm size was grown in the condition that the axial direction temperature gradient is 30℃-40℃,the crystal growth rate is 0.5mm/h and the rotation rate is 10-15r/min.KLN crystal is one dimension ferroelectrics crystal.It has a paraelectrics ferroelectrics phase transition point curie point.So the crystal needs to be polarized in manual work.The direct current field was used to force the self polarization Ps in the same direction and the crystal turn to single domain.Before polarization,the c face needs to be confirmed exactly.The platinum pole was pasted to the two surfaces of c face and the direct current voltage about 220V was added the pole as the polarization outer electrical field.The polarization temperature is 460℃ and the polarization current density is 2mA/cm 2 .The thermal analyzer in TAS100 model was used to analyze the thermal expansion character of Mn∶KLN crystal and ascertain that the curie point of Mn∶KLN crystal is 435℃.It can be seen from the measurement result that the change of thermal expansion rate of Mn∶KLN crystal is smaller than that of pure KLN crystal. So doping Mn 2O 3 in KLN crystal to grow Mn∶KLN crystal can reduce the crack of the crystal.展开更多
The UV-Vis and infrared(IR)absorption spectra of organophosphorus(OP)pesticides have been studied.A correlation in spectra was developed to optimize the OP pesticides in the environments.The spectroscopic(UV-Vis and I...The UV-Vis and infrared(IR)absorption spectra of organophosphorus(OP)pesticides have been studied.A correlation in spectra was developed to optimize the OP pesticides in the environments.The spectroscopic(UV-Vis and IR)spectrum of OP pesticides like methyl parathion,malathion and parathion has been interpreted in detail.A complete calculation of the normal frequencies and absolute intensities of UV-Vis and IR absorption bands are interpreted with the help of corresponding experimental data.In the colorimetric reactions,the bands appear at 2 077,1 637,1 455,1 015,655cm^(-1) for malathion;2 081,1 639,1 316,1 015,794,683cm^(-1) for parathion;2 078,1 632,1 032,794cm^(-1) for methyl parathion were used for quantitative or qualitative analysis.All these IR spectra were acquired by averaging 100 scans at a resolution of 4cm^(-1).It is determined experimentally in the region 200~450nm for UV-Vis absorption bands and in the region 400~4 000cm^(-1) for IR absorption bands.It is concluded that the mainly optically active groups(P—OH, C=O,P=O, C—O—C,P—O—C, P=S, —OH)present in pesticides which are responsible in change in significant data for quantitative and qualitative analysis.The various optical properties like wavelength,band energy,wave number,and frequency,also are calculated.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.
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.
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(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 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(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(Gd,Lu)_(2)O_(3)∶Eu scintillation ceramics have promising applications in the high-energy X-ray imaging.Eu0.1Gd0.6Lu1.3O3 nano-powders with pure phase were prepared from the precursor calcined at 1050℃for 4 h by the co-precipitation method.Using the synthesized nano-powders as initial material,Eu_(0.1)Gd_(0.6)Lu_(1.3)O_(3)ceramics were fabri-cated by vacuum pre-sintering at different temperatures for 2 h and hot isostatic pressing(HIP)at 1750℃for 3 h in ar-gon.The influence of pre-sintering temperature on the microstructure,optical and luminescence properties was investi-gated.The Eu_(0.1)Gd_(0.6)Lu_(1.3)O_(3)ceramics pre-sintered at 1625℃for 2 h combined with HIP post-treatment show the high-est in-line transmittance of 75.2%at 611 nm.The photoluminescence(PL)and X-ray excited luminescence(XEL)spectra of the Eu_(0.1)Gd_(0.6)Lu_(1.3)O_(3)transparent ceramics demonstrate a strong red emission peak at 611 nm due to the^(5)D_(0)→^(7)F_(2) transition of Eu^(3+).The PL,PLE and XEL intensities of the HIP post-treated Eu_(0.1)Gd_(0.6)Lu_(1.3)O_(3)ceramics show a trend of first ascending and then descending with the increase of pre-sintering temperature.The thermally stimulated lumines-cence(TSL)curve of the HIP post-treated Eu_(0.1)Gd_(0.6)Lu_(1.3)O_(3)ceramics presents one high peak at 178 K and two peaks with lower intensities at 253 K and 320 K.The peak at 320 K may be related to oxygen vacancies,and the lumines-cence peak at 178 K is related to defects caused by the valence state changes of Eu^(3+)ions.
文摘An enhancement of mid-wavelength infrared absorbance is achieved via a cost-effectively chemical method to bend the flakes by grafting two types of alkane octane(C_(8)H_(18))and dodecane(C_(12)H_(26))onto the surface terminals respectively.The chain-length of alkane exceeds the bond-length of surface functionalities T(x=O,-OH,-F)so as to introduce intra-flake and inter-flake strains into Ti_(3)C_(2)T_(x)MXene.The electronic microscopy(TEM/AFM)shows obvious edge-fold and tensile/compressive deformation of flake.The alkane termination increases the intrinsic absorbance of Ti_(3)C_(2)T_(x)MXene from no more than 50%up to more than 99%in the mid-wavelength in⁃frared region from 2.5μm to 4.5μm.Such an absorption enhancement attributes to the reduce of infrared reflec⁃tance of Ti_(3)C_(2)T_(x)MXene.The C-H bond skeleton vibration covers the aforementioned region and partially reduces the surface reflectance.Meanwhile,the flake deformation owing to edge-fold and tensile/compression increases the specific surface area so as to increase the absorption as well.These results have applicable value in the area of mid-infrared camouflage.
文摘Potassium Lithium Niobate (KLN) crystal belongs to tetragonal system and is ferroelectric crystal,which point group is 4mm and space group is P4bm .The melt point of KLN crystal is about 1050℃.KLN crystal possesses tungsten bronze structure and its structure general expression is(A 1) 2(A 2) 4C 4(B 1) 2(B 4) 8O 3.KLN crystal is full fill up tungsten bronze structure crystal,in which the light of transmission band is 0.35-5.0μm.KLN crystal has excellent electro optical and nonlinear property and is superior double frequency crystal material for blue light.KLN crystal also is acoustic surface wave and photorefractive material.KLN crystal cracks easily during it grows.But when KLN crystal is doped in Mn 2O 3 to grow Mn∶KLN crystal,the crystal crack is reduced and the photorefractive property of the crystal is enhanced.KLN system is solid solution system and not congruent composition.The compounding ratio of Mn∶KLN crystal which we grew is 47.4mol% Nb 2O 5,17.3mol% Li 2CO 3,35mol% K 2CO 3 and 0.1mol% Mn 2O 3.The purity of Nb 2O 5,Li 2CO 3,K 2CO 3 and Mn 2O 3 is all 99.99%.Czochralski method was used to grow Mn∶KLN crystal.The technical parameters include the axial direction temperature gradient,the crystal growth rate and the rotation rate.Mn∶KLN crystal with 6mm×8mm×20mm size was grown in the condition that the axial direction temperature gradient is 30℃-40℃,the crystal growth rate is 0.5mm/h and the rotation rate is 10-15r/min.KLN crystal is one dimension ferroelectrics crystal.It has a paraelectrics ferroelectrics phase transition point curie point.So the crystal needs to be polarized in manual work.The direct current field was used to force the self polarization Ps in the same direction and the crystal turn to single domain.Before polarization,the c face needs to be confirmed exactly.The platinum pole was pasted to the two surfaces of c face and the direct current voltage about 220V was added the pole as the polarization outer electrical field.The polarization temperature is 460℃ and the polarization current density is 2mA/cm 2 .The thermal analyzer in TAS100 model was used to analyze the thermal expansion character of Mn∶KLN crystal and ascertain that the curie point of Mn∶KLN crystal is 435℃.It can be seen from the measurement result that the change of thermal expansion rate of Mn∶KLN crystal is smaller than that of pure KLN crystal. So doping Mn 2O 3 in KLN crystal to grow Mn∶KLN crystal can reduce the crack of the crystal.
基金worked in funding projects from DST,New Delhi for extensive research in the area of nano-bio molecular spectroscopy and sensor technology development
文摘The UV-Vis and infrared(IR)absorption spectra of organophosphorus(OP)pesticides have been studied.A correlation in spectra was developed to optimize the OP pesticides in the environments.The spectroscopic(UV-Vis and IR)spectrum of OP pesticides like methyl parathion,malathion and parathion has been interpreted in detail.A complete calculation of the normal frequencies and absolute intensities of UV-Vis and IR absorption bands are interpreted with the help of corresponding experimental data.In the colorimetric reactions,the bands appear at 2 077,1 637,1 455,1 015,655cm^(-1) for malathion;2 081,1 639,1 316,1 015,794,683cm^(-1) for parathion;2 078,1 632,1 032,794cm^(-1) for methyl parathion were used for quantitative or qualitative analysis.All these IR spectra were acquired by averaging 100 scans at a resolution of 4cm^(-1).It is determined experimentally in the region 200~450nm for UV-Vis absorption bands and in the region 400~4 000cm^(-1) for IR absorption bands.It is concluded that the mainly optically active groups(P—OH, C=O,P=O, C—O—C,P—O—C, P=S, —OH)present in pesticides which are responsible in change in significant data for quantitative and qualitative analysis.The various optical properties like wavelength,band energy,wave number,and frequency,also are calculated.
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.
