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

Title
Stability and electronic structure of the low-Sigma grain boundaries in CdTe: a density functional study
Authors
Park, JS[Park, Ji-Sang]Kang, JG[Kang, Joongoo]Yang, JH[Yang, Ji-Hui]Metzger, W[Metzger, Wyatt]Wei, SH[Wei, Su-Huai]
DGIST Authors
Kang, JG[Kang, Joongoo]
Issue Date
2015-01-15
Citation
New Journal of Physics, 17
Type
Article
Article Type
Article
Keywords
Cadmium TellurideCalculationsDangling BondsDensity-Functional StudyElectronic StructureFirst-Principles Density Functional CalculationsGrain BondariesGrain BoundariesII-VI SemiconductorII-VI SemiconductorsImpurity and Defect Levels In SemiconductorsImpurity and DefectsModel SystemRadiation EffectsRadiation Effects in SemiconductorsRelative StabilitiesZincZinc SulfideZincblende Semiconductors
ISSN
1367-2630
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. Moreover, 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. © 2015 IOP Publishing Ltd and Deutsche Physikalische Gesellschaft.
URI
http://hdl.handle.net/20.500.11750/2352
DOI
10.1088/1367-2630/17/1/013027
Publisher
Institute of Physics Publishing
Files:
There are no files associated with this item.
Collection:
Information and Communication EngineeringETC1. Journal Articles


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