By using first-principles band-structure theory, calculations were made of alloy bowing coefficients, alloy mixing enthalpies, and interfacial valence band offsets for the Cd-based compounds. Calculations were also made of the defect formation energies and defect transition energy levels of the Cd vacancy, VCd, and CuCd substitutional defect in CdS and CdTe; as well as of the isovalent defect, TeS, in CdS.

First-Principles Calculation of Band Offsets, Optical Bowings, and Defects in CdS, CdSe, CdTe, and their Alloys S.H.Wei, S.B.Zhang, A.Zunger: Journal of Applied Physics, 2000, 87[3], 1304-11