P-type Cu_2ZnSnS_4 as Multifunctional Material for Photovoltaic and Thermoelectric Application: Theoretical Investigation

In this work, a detailed information about physical properties of Cu_2ZnSnS_4 stannite phase by first principles calculation has been presented. Using density functional theory based on the generalized gradient approximation GGA, the structural properties such as lattice parameters and bulk modulus has been determined. In addition, structure electronic and partial density of state to characterize the electronic properties was also calculated. For the optical properties investigation, the absorption coefficient and the efficiency of energy conversion has been calculated. Finally, we have investigated on thermoelectric properties such as electrical conductivity, Seebeck coefficient, thermal conductivity and figure of merit to evaluate the potential of this material in different applications. From our results presented herein, we conclude that this material can be considered potential multifunctional material for thermoelectric and photovoltaic applications.