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Stability and electronic structure of the low-Sigma grain boundaries in CdTe: a density functional study
- Stability and electronic structure of the low-Sigma grain boundaries in CdTe: a density functional study
- 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
- New Journal of Physics, 17
- Article Type
- Cadmium Telluride; Calculations; Dangling Bonds; Density-Functional Study; Electronic Structure; First-Principles Density Functional Calculations; Grain Bondaries; Grain Boundaries; II-VI Semiconductor; II-VI Semiconductors; Impurity and Defect Levels In Semiconductors; Impurity and Defects; Model System; Radiation Effects; Radiation Effects in Semiconductors; Relative Stabilities; Zinc; Zinc Sulfide; Zincblende Semiconductors
- 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.
- Institute of Physics Publishing
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