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

2018 4th International Conference on Environmental Science and Material Application

生态环境科学;材料科学

Wang, Hairong^1^2 ; Li, Decong^2 ; Minli^2 ; Zhao, Jingmei^2 ; Z., Liu ; H., Chen

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

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;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/252/2/022009/pdf
DOI  :  10.1088/1755-1315/252/2/022009

来源: IOP

【 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.