First-principles calculation of band offsets, optical bowings, and defects in CdS, CdSe, CdTe, and their alloys

Journal of Applied Physics - Tập 87 Số 3 - Trang 1304-1311 - 2000
Su‐Huai Wei1, Shengbai Zhang1, Alex Zunger1
1National Renewable Energy Laboratory, Golden, Colorado 80401

Tóm tắt

Using first principles band structure theory we have calculated (i) the alloy bowing coefficients, (ii) the alloy mixing enthalpies, and (iii) the interfacial valence band offsets for three Cd-based (CdS, CdSe, CdTe) compounds. We have also calculated defect formation energies and defect transition energy levels of Cd vacancy VCd and CuCd substitutional defect in CdS and CdTe, as well as the isovalent defect TeS in CdS. The calculated results are compared with available experimental data.

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