Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case in CdTe

Ma, Jie; Yang, Jihui; Da Silva, J. L.F.; Wei, Su-Huai

doi:10.1103/PhysRevB.90.155208

Title: Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case in CdTe

Journal Article · Thu Oct 30 00:00:00 EDT 2014 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.90.155208· OSTI ID:1169659

Ma, Jie ^[1]; Yang, Jihui ^[1]; Da Silva, J. L.F. ^[2]; Wei, Su-Huai ^[1]

National Renewable Energy Lab. (NREL), Golden, CO (United States)
Univ. of Sao Paulo, Sao Carlos (Brazil). Sao Carlos Institute of Chemistry

Using first-principles calculations, we study the diffusions of interstitial defects Cd, Cu, Te, and Cl in CdTe. We find that the diffusion behavior is strongly correlated with the electronic structure of the interstitial diffuser. For Cd and Cu, because the defect state is the non-degenerated slike state under T_d symmetry, the diffusions are almost along the [111] directions between the tetrahedral sites, although the diffusion of Cu shows some deviation due to the s - d coupling. The diffusions of the neutral and charged Cd and Cu follow similar paths. However, for Te and Cl atoms, because the defect state is the degenerated p-like state under T_d symmetry, large distortions occur. Therefore, the diffusion paths are very different from those of Cd and Cu interstitials, and depend strongly on the charge states of the interstitial atoms. For Te, we find that the distortion is mostly stabilized by the crystal-field splitting, but for Cl, the exchange splitting plays a more important role.

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Research Organization:: Arizona State Univ., Tempe, AZ (United States)

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

Grant/Contract Number:: EE0006344; AC36-08GO28308; AC02-05CH11231

OSTI ID:: 1169659

Alternate ID(s):: OSTI ID: 1181506

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 90, Issue 15; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 24 works

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Abnormal diffusion behaviors of Cu atoms in van der Waals layered material MoS ₂ Zhang, Cai-Xin; Li, Qianze; Tang, Li-Ming Journal of Materials Chemistry C, Vol. 7, Issue 20 https://doi.org/10.1039/c9tc01626k	journal	January 2019
Enhanced p-type dopability of P and As in CdTe using non-equilibrium thermal processing Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang Journal of Applied Physics, Vol. 118, Issue 2 https://doi.org/10.1063/1.4926748	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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