Band Structure and Optical Properties of Kesterite Type Compounds: first principle calculations

4th International Conference on Competitive Materials and Technology Processes

Palaz, S.^1 ; Unver, H.^2 ; Ugur, G.^3 ; Mamedov, A.M.^4,5 ; Ozbay, E.^4

Department of Physics, Harran University, Urfa, Turkey^1

Department of Physics, Ankara University, Ankara, Turkey^2

Department of Phisics, Gazi University, Ankara, Turkey^3

Nanotechnology Research Center-NANOTAM, Bilkent University, Ankara

06800, Turkey^4

International Scientific Research Center, Baku State University, Baku

AZ-1148, Azerbaijan^5

关键词: Ab initio calculations;    Dielectric functions;    Energy loss function;    First principle calculations;    Generalized gradient approximations;    Optical dielectric constant;    Partial density of state;    Vienna ab-initio simulation packages;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/175/1/012014/pdf
DOI  :  10.1088/1757-899X/175/1/012014

来源: IOP

【 摘 要 】

In present work, our research is mainly focused on the electronic structures, optical and magnetic properties of Cu2FeSnZ4(Z = S, Se) compounds by using ab initio calculations within the generalized gradient approximation (GGA). The calculations are performed by using the Vienna ab-initio simulation package (VASP) based on the density functional theory. The band structure of the Cu2FeSnZ4( Z = S, Se) compounds for majority spin (spin-up) and minority spin (spin-down) were calculated. It is seen that for these compounds, the majority spin states cross the Fermi level and thus have the metallic character, while the minority spin states open the band gaps around the Fermi level and thus have the narrow-band semiconducting nature. For better understanding of the electronic states, the total and partial density of states were calculated, too. The real and imaginary parts of dielectric functions and hence the optical functions such as energy-loss function, the effective number of valance electrons and the effective optical dielectric constant for Cu2FeSnZ4(Z = S, Se) compounds were also calculated.