First-principles calculation of electronic structure and optical properties of Cu2ZnSnO2S2

[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.

[发布机构] Educ. Ministry Key Laboratory of Renewable Energy Advanced Materials and Manufacturing Technology, Yunnan Normal University, Yunnan Province, Kunming; 650092, China^1;College of Optoelectronic Engineering, Yunnan Open University, Yunnan Province, Kunming; 650223, China^2

[效力级别] 材料科学

[关键词] Complex dielectric functions;Complex refractive index;Electronic structure and optical properties;Energy density;First principles;First-principles calculation;Generalized gradient approximations;Ultra soft pseudo potential technology