Metal (Fe, Co and Ni) doped CuGaS2 systems are systematically investigated by using a screened-exchange hybrid density functional theory, which shows that Fe and Ni doped CuGaS2 systems are potential candidates for the photovoltaic area.
The electronic structures of the possible charge states of vacancies in the earth-abundant solar cell absorber material Cu2ZnSnS4 (CZTS) are investigated using screened-exchange hybrid density functional theory.