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

Journal Article · Tue Feb 01 00:00:00 EST 2000 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.372014· OSTI ID:20215175

Wei, Su-Huai ^[1]; Zhang, S B ^[1]; Zunger, Alex ^[1]

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1. National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)

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{sub Cd} and Cu{sub Cd} substitutional defect in CdS and CdTe, as well as the isovalent defect Te{sub S} in CdS. The calculated results are compared with available experimental data. (c) 2000 American Institute of Physics.

• OSTI ID: 20215175
• Journal Information: Journal of Applied Physics, Vol. 87, Issue 3; Other Information: PBD: 1 Feb 2000; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

14 SOLAR ENERGY
CADMIUM SELENIDES
CADMIUM SULFIDES
CADMIUM TELLURIDES
PHOTOVOLTAIC CELLS
ENERGY GAP
CRYSTAL DEFECTS
IMPURITIES
CRYSTAL DOPING
ELECTRONIC STRUCTURE
ENTHALPY
SELF-CONSISTENT FIELD
THEORETICAL DATA