skip to main content


Title: 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.
 [1] ;  [2] ;  [1] ;  [1] ;  [1]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  2. Daegu Gyeongbuk Inst. of Science and Technology (DGIST), Daegu (Korea). Dept. of Emerging Materials Science
Publication Date:
Report Number(s):
Journal ID: ISSN 1367-2630
Grant/Contract Number:
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
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
14 SOLAR ENERGY; 36 MATERIALS SCIENCE; grain bondaries; II-VI semiconductors; impurity and defect levels in semiconductors; radiation effects in semiconductors
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1220600