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Title: Stability and electronic structure of the low- Σ grain boundaries in CdTe: a density functional study

Abstract

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:
; ; ; ;
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/JA-5K00-62183
Journal ID: ISSN 1367-2630
Grant/Contract Number:  
AC36-08GO28308
Resource Type:
Published Article
Journal Name:
New Journal of Physics
Additional Journal Information:
Journal Name: New Journal of Physics Journal Volume: 17 Journal Issue: 1; Journal ID: ISSN 1367-2630
Publisher:
IOP Publishing
Country of Publication:
United Kingdom
Language:
English
Subject:
14 SOLAR ENERGY; 36 MATERIALS SCIENCE; grain bondaries; II-VI semiconductors; impurity and defect levels in semiconductors; radiation effects in semiconductors

Citation Formats

Park, Ji-Sang, Kang, Joongoo, Yang, Ji-Hui, Metzger, Wyatt, and Wei, Su-Huai. Stability and electronic structure of the low- Σ grain boundaries in CdTe: a density functional study. United Kingdom: N. p., 2015. Web. doi:10.1088/1367-2630/17/1/013027.
Park, Ji-Sang, Kang, Joongoo, Yang, Ji-Hui, Metzger, Wyatt, & Wei, Su-Huai. Stability and electronic structure of the low- Σ grain boundaries in CdTe: a density functional study. United Kingdom. doi:10.1088/1367-2630/17/1/013027.
Park, Ji-Sang, Kang, Joongoo, Yang, Ji-Hui, Metzger, Wyatt, and Wei, Su-Huai. Thu . "Stability and electronic structure of the low- Σ grain boundaries in CdTe: a density functional study". United Kingdom. doi:10.1088/1367-2630/17/1/013027.
@article{osti_1341478,
title = {Stability and electronic structure of the low- Σ grain boundaries in CdTe: a density functional study},
author = {Park, Ji-Sang and Kang, Joongoo and Yang, Ji-Hui and Metzger, Wyatt and Wei, Su-Huai},
abstractNote = {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.},
doi = {10.1088/1367-2630/17/1/013027},
journal = {New Journal of Physics},
number = 1,
volume = 17,
place = {United Kingdom},
year = {2015},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1088/1367-2630/17/1/013027

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Cited by: 12 works
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