文章基本信息

标题：First-principles calculation of electronic structure and optical properties of Cu2ZnSnO2S2
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作者：Hairong Wang ; Decong Li ; Minli 等
期刊名称：IOP Conference Series: Earth and Environmental Science
印刷版ISSN：1755-1307
电子版ISSN：1755-1315
出版年度：2019
卷号：252
期号：2
页码：1-9
DOI：10.1088/1755-1315/252/2/022009
出版社：IOP Publishing
摘要：With the application of PBE plane wave ultra-soft pseudo-potential technology under the generalized gradient approximation(GGA) based upon the density function theory(DFT), the EV curve, enthalpy-pressure diagram, elasticity coefficient, energy band, state density, absorption coefficient, complex dielectric function, complex refractive index, reflectance, complex conductivity and energy loss function as a function of photon energy of the following four material structures, Cu₂ZnSnO₂S₂W-KS(Wurtzite-Kesterite), W-ST(Wurtzite-Stannite) and KS(Kesterite), ST(Stannite) are calculated and generated respectively, and these factors of each strictures are systematically compared. The results show that Cu₂ZnSnO₂S₂WKS is a direct bandgap semiconductor material. From the EV curve and the enthalpy-pressure diagram, it is known that the KS structure is more stable than the other three structures.