First-principle study of structural, electronic and optical properties of Cu2FeSnS4 semiconductor

The Cu2FeSnS4 semiconductor with its stannite structure represents one of the most promising candidates for the photovoltaic devices. For this purpose, we address this work to study their structural, electronic and optical properties using the Density Functional Theory. The generalized gradient approximation showed that this material exhibits a half-metallic behavior, with an optimal band gap value obtained by the generalized gradient approximation with the modified Becke-Johnson correction GGA-mBJ. The optical properties showed a good optical absorption and conductivity in the visible range. Thus, a good optical band gap is obtained, confirming its applicability as an absorber layer in photovoltaic solar cells.