Understanding the effect of the carbon on the photovoltaic properties of the Cu2ZnSnS4

In this work, a detailed information about physical properties of Cu2ZnSnS4 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.

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P-type Cu2ZnSnS4 as Multifunctional Material for Photovoltaic and Thermoelectric Application: Theoretical Investigation

First-principles calculations of the electronic and optical properties of Cu 2 ZnSnSe 4 (CZTSe) and Cu 2 ZnSnS 4 (CZTS) are simulated within the framework of the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) a sufficiently adequate approach, namely self-interaction-corrected local-density-approximation (SIC-LDA) exchange correlation potential is employed for calculating the energy band gap and electronic structure of Cu 2 ZnSnSe 4 and Cu 2 ZnSnS 4 based solar cells systems. This work presents detailed information about total and atom projected density of states functions, for different atoms in Cu 2 ZnSnSe 4 and Cu 2 ZnSnS 4 . We show that density functional theory is a very powerful tool for: studying the local doping effects, defects effect, size and disorder effect on optical and electronic properties of these materials, and predicting properties of new materials.

Z. Mahhouti

Papers

Accurate band gaps for earth-abundant photovoltaic absorber from density functional theory