Stability and electronic structure of the low- Σ grain boundaries in CdTe: a density functional study
Using first-principles density functional calculations, we investigate the relative stability and electronic structure of the grain boundaries (GBs) in zinc-blende CdTe. Among the low-Σ-value symmetric tilt Σ3 (111), Σ3 (112), Σ5 (120), and Σ5 (130) GBs, we show that the Σ3 (111)GB is always the most stable due to the absence of dangling bonds and wrong bonds. The Σ5 (120) GBs, however, are shown to be more stable than the Σ3 (112) GBs, even though the former has a higher Σ value, and the latter is often used as a model system to study GB effects in zinc-blende semiconductors. Furthermore, we find that although containing wrong bonds, the Σ5 (120) GBs are electrically benign due to the short wrong bond lengths, and thus are not as harmful as the Σ3 (112) GBs also having wrong bonds but with longer bond lengths.
- Authors:
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[1]
; [2]
; [1]
; [1]
; [1]
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Daegu Gyeongbuk Inst. of Science and Technology (DGIST), Daegu (Korea). Dept. of Emerging Materials Science
- Publication Date:
- Report Number(s):
- NREL/JA-5K00-62183
Journal ID: ISSN 1367-2630
- Grant/Contract Number:
- AC36-08GO28308
- Type:
- Published Article
- Journal Name:
- New Journal of Physics
- Additional Journal Information:
- Journal Volume: 17; Journal Issue: 1; Related Information: New Journal of Physics; Journal ID: ISSN 1367-2630
- Publisher:
- IOP Publishing
- Research Org:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Org:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; 36 MATERIALS SCIENCE; grain bondaries; II-VI semiconductors; impurity and defect levels in semiconductors; radiation effects in semiconductors
- OSTI Identifier:
- 1341478
- Alternate Identifier(s):
- OSTI ID: 1220600