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

Park, Ji-Sang; Kang, Joongoo; Yang, Ji-Hui; Metzger, Wyatt; Wei, Su-Huai

doi:10.1088/1367-2630/17/1/013027

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

Journal Article · Thu Jan 01 00:00:00 EST 2015 · New Journal of Physics

DOI:https://doi.org/10.1088/1367-2630/17/1/013027· OSTI ID:1341478

Park, Ji-Sang; Kang, Joongoo; Yang, Ji-Hui; Metzger, Wyatt; Wei, Su-Huai

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.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1341478

Alternate ID(s):: OSTI ID: 1220600

Report Number(s):: NREL/JA-5K00-62183

Journal Information:: New Journal of Physics, Journal Name: New Journal of Physics Vol. 17 Journal Issue: 1; ISSN 1367-2630

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 30 works

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Recombination by grain-boundary type in CdTe Moseley, John; Metzger, Wyatt K.; Moutinho, Helio R. Journal of Applied Physics, Vol. 118, Issue 2 https://doi.org/10.1063/1.4926726	journal	July 2015
First-principles study of roles of Cu and Cl in polycrystalline CdTe Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang Journal of Applied Physics, Vol. 119, Issue 4 https://doi.org/10.1063/1.4940722	journal	January 2016

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

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