Stability and electronic structure of the low Σ grain boundaries in CdTe: a density functional study
Abstract
Using firstprinciples density functional calculations, we investigate the relative stability and electronic structure of the grain boundaries (GBs) in zincblende CdTe. Among the lowΣvalue 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 zincblende 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:
 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:
 Research Org.:
 National Renewable Energy Lab. (NREL), Golden, CO (United States)
 Sponsoring Org.:
 USDOE Office of Energy Efficiency and Renewable Energy (EERE)
 OSTI Identifier:
 1341478
 Alternate Identifier(s):
 OSTI ID: 1220600
 Report Number(s):
 NREL/JA5K0062183
Journal ID: ISSN 13672630
 Grant/Contract Number:
 AC3608GO28308
 Resource Type:
 Journal Article: 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 13672630
 Publisher:
 IOP Publishing
 Country of Publication:
 United States
 Language:
 English
 Subject:
 14 SOLAR ENERGY; 36 MATERIALS SCIENCE; grain bondaries; IIVI semiconductors; impurity and defect levels in semiconductors; radiation effects in semiconductors
Citation Formats
Park, JiSang, Kang, Joongoo, Yang, JiHui, Metzger, Wyatt, and Wei, SuHuai. Stability and electronic structure of the low Σ grain boundaries in CdTe: a density functional study. United States: N. p., 2015.
Web. doi:10.1088/13672630/17/1/013027.
Park, JiSang, Kang, Joongoo, Yang, JiHui, Metzger, Wyatt, & Wei, SuHuai. Stability and electronic structure of the low Σ grain boundaries in CdTe: a density functional study. United States. doi:10.1088/13672630/17/1/013027.
Park, JiSang, Kang, Joongoo, Yang, JiHui, Metzger, Wyatt, and Wei, SuHuai. 2015.
"Stability and electronic structure of the low Σ grain boundaries in CdTe: a density functional study". United States.
doi:10.1088/13672630/17/1/013027.
@article{osti_1341478,
title = {Stability and electronic structure of the low Σ grain boundaries in CdTe: a density functional study},
author = {Park, JiSang and Kang, Joongoo and Yang, JiHui and Metzger, Wyatt and Wei, SuHuai},
abstractNote = {Using firstprinciples density functional calculations, we investigate the relative stability and electronic structure of the grain boundaries (GBs) in zincblende CdTe. Among the lowΣvalue 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 zincblende 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.},
doi = {10.1088/13672630/17/1/013027},
journal = {New Journal of Physics},
number = 1,
volume = 17,
place = {United States},
year = 2015,
month = 1
}
Web of Science

Using firstprinciples density functional calculations, we investigate the relative stability and electronic structure of the grain boundaries (GBs) in zincblende CdTe. Among the lowΣvalue 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 zincblende semiconductors. Furthermore,more »Cited by 12

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