In this study,we performed first-principles calculations using the VASP(Vienna Ab initio Simulation)software package to investigate the crystal structure,electronic structure,and optical properties of a new layered te...In this study,we performed first-principles calculations using the VASP(Vienna Ab initio Simulation)software package to investigate the crystal structure,electronic structure,and optical properties of a new layered ternary metal chalcogenide,Eu_(2)InTe_(5).Our results show that Eu_(2)InTe_(5) is a non-zero-gap metal with a layered structure characterized by strong intra-layer atomic bonding and weak inter-layer interaction,which suggests its potential application as a nanomaterial.We also studied the optical properties,including the absorption coefficient,imaginary and real parts of the complex dielectric constant,and found that Eu_(2)InTe_(5) exhibits strong photoresponse characteristics at the junction of ultraviolet and visible light as well as blue-green light,with peaks at wavelengths of 389 nm and 477 nm.This suggests that it could be used in the development of UV(ultraviolet)detectors and other optoelectronic devices.Furthermore,due to its strong absorption,low loss,and low reflectivity,Eu_(2)InTe_(5) has the potential to be used as a promising photovoltaic absorption layer in solar cells.展开更多
The title compound was synthesized by high temperature reaction of elements. TaNi_2Te_3, M_r= 681. 15, crystallizes in space group P2_1/m with dimensions a =7. 473(2), b=3. 708(1), c=10. 074(2) A, β=106. 78(2)°,...The title compound was synthesized by high temperature reaction of elements. TaNi_2Te_3, M_r= 681. 15, crystallizes in space group P2_1/m with dimensions a =7. 473(2), b=3. 708(1), c=10. 074(2) A, β=106. 78(2)°, V=267. 3(1) A￣3,Z= 2, D_c= 8. 46 g ·cm￣(-3), P=431. 43 cm￣(-1), F(000) = 570, T= 296K. The structure has been refined to final R = 0. 053 for 963 observations. This layered structure contains square-pyramidal Ta atoms and tetrahedral Ni atoms each coordinated by Te atoms. The layered structure may be considered as chain units ∞￣1[Ta_2Ni_2Te_6], which are linked by zigzag chains ∞￣1[Ni]. The title compound possesses a two-dimensional metal cluster. The structural relationship between this compound and its related compounds is discussed, and this is helpful for designing and synthesizing new layered compounds.展开更多
文摘In this study,we performed first-principles calculations using the VASP(Vienna Ab initio Simulation)software package to investigate the crystal structure,electronic structure,and optical properties of a new layered ternary metal chalcogenide,Eu_(2)InTe_(5).Our results show that Eu_(2)InTe_(5) is a non-zero-gap metal with a layered structure characterized by strong intra-layer atomic bonding and weak inter-layer interaction,which suggests its potential application as a nanomaterial.We also studied the optical properties,including the absorption coefficient,imaginary and real parts of the complex dielectric constant,and found that Eu_(2)InTe_(5) exhibits strong photoresponse characteristics at the junction of ultraviolet and visible light as well as blue-green light,with peaks at wavelengths of 389 nm and 477 nm.This suggests that it could be used in the development of UV(ultraviolet)detectors and other optoelectronic devices.Furthermore,due to its strong absorption,low loss,and low reflectivity,Eu_(2)InTe_(5) has the potential to be used as a promising photovoltaic absorption layer in solar cells.
文摘The title compound was synthesized by high temperature reaction of elements. TaNi_2Te_3, M_r= 681. 15, crystallizes in space group P2_1/m with dimensions a =7. 473(2), b=3. 708(1), c=10. 074(2) A, β=106. 78(2)°, V=267. 3(1) A￣3,Z= 2, D_c= 8. 46 g ·cm￣(-3), P=431. 43 cm￣(-1), F(000) = 570, T= 296K. The structure has been refined to final R = 0. 053 for 963 observations. This layered structure contains square-pyramidal Ta atoms and tetrahedral Ni atoms each coordinated by Te atoms. The layered structure may be considered as chain units ∞￣1[Ta_2Ni_2Te_6], which are linked by zigzag chains ∞￣1[Ni]. The title compound possesses a two-dimensional metal cluster. The structural relationship between this compound and its related compounds is discussed, and this is helpful for designing and synthesizing new layered compounds.
