Structure stability and carrier localization in CdX (X=S, Se, Te) semiconductors

Journal Article · Fri Sep 15 00:00:00 EDT 2000 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.62.6944· OSTI ID:20217695

Wei, Su-Huai ^[1]; Zhang, S B ^[1]

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

We studied systematically the structural and electronic properties of binary CdX (X=S, Se, and Te) semiconductors in both zinc-blende (ZB) and wurtzite (WZ) structures, the band alignment on the ZB/WZ interfaces, and carrier localization induced by the band offsets. We show, by first-principles band-structure calculation that at low temperature, CdS is stable in the wurtzite structure, while CdSe and CdTe are stable in the zinc-blende structure. However, coherent substrate strain can change CdTe to be more stable in the wurtzite form. We find that CdX in the wurtzite structure has a larger band gap than the one in the zinc-blende structure. The band alignment on the ZB/WZ interface is found to be type II with holes localized on the wurtzite side and electrons on the zinc-blende side. (c) 2000 The American Physical Society.

• OSTI ID: 20217695
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 62, Issue 11; Other Information: PBD: 15 Sep 2000; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CADMIUM SULFIDES
CADMIUM SELENIDES
CADMIUM TELLURIDES
STRUCTURAL MODELS
ELECTRONIC STRUCTURE
STABILITY
ENERGY GAP
THEORETICAL DATA