Electronic, magnetic and optical properties of Cr,S co-doped zinc oxide for photovoltaic and solar cell application

Stable geometry and the electronic and magnetic properties of the zinc oxide (ZnO (100)) slab doped with metal (Cr) and nonmetal (S) atoms substituting the Zn and O atoms have been investigated. Plane wave density functional theory (DFT) modified with Hubburd U to correct the band gap results was applied. It is found that co-doping of Cr and S can be effectively doped in the ZnO slab with formation energy of -4.06 eV. Also, electronic structure and magnetic properties of the ZnO slab can be enhanced by such doping. The dielectric function of ZnO increased after doping. The above results show that the Cr,S co-doped ZnO slab is a new type of magneto-optic material with great promise.

Keywords:

DFT + U , co -doped ZnO , electronic structure , magnetic and optical property