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

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.