First-principles study of the band gap tuning and doping control in CdSexTe1−x alloy for high efficiency solar cell

First-principles study of the band gap tuning and doping control in CdSe_xTe_1−x alloy for high efficiency solar cell

Yang Jingxiu^{1, 2}, Wei Su-Huai^{2, †}

(a) The formation energies of Cu Cd − 1 and Cu Cd 0 at each site in CdSe_0.375Te_0.625 alloy as a function of the number of the first neighbor Se atoms (n) around the impurity. (b) The arithmetic averaged formation energies of Cu Cd − 1 and Cu Cd 0 as a function of n. The black dashed line is just for guiding the eye. The Fermi level is set as 0 in both panels (a) and (b).