Journal
JOURNAL OF APPLIED PHYSICS
Volume 87, Issue 3, Pages 1304-1311Publisher
AMER INST PHYSICS
DOI: 10.1063/1.372014
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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 V-Cd and Cu-Cd substitutional defect in CdS and CdTe, as well as the isovalent defect Te-S in CdS. The calculated results are compared with available experimental data. (C) 2000 American Institute of Physics. [S0021-8979(00)01103-8].
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