Electronic properties of Zn1−xCdxSb solid solution investigated by density-functional theory

Abstract We present density-functional theory (DFT) calculations on the electronic structures of Zn 1−x Cd x Sb solid solution for x = 0.125 , 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, and 1.0. The electronic band structures, energy gaps, Bader’s charges, and electron localization functions were calculated. We show that the energy gaps and Bader’s charges exhibit peculiar behaviour for the x = 0.5 alloy, which agrees with previously reported data. The plot of the electron localization functions shows that the Sb–Zn and Sb–Cd bonds are ionic in nature while the Sb–Sb bonds are covalent.