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

doi:10.1103/PhysRevB.90.155208

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

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Abstract

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.

Authors:

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

Publication Date:: 2014-10-30

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

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

OSTI Identifier:: 1169659

Alternate Identifier(s):: OSTI ID: 1181506

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

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Volume: 90; Journal Issue: 15; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 14 SOLAR ENERGY; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS

Citation Formats


                    Ma, Jie, Yang, Jihui, Da Silva, J. L.F., and Wei, Su-Huai. Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case in CdTe.  United States: N. p., 2014. 
        Web.  doi:10.1103/PhysRevB.90.155208.

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                    Ma, Jie, Yang, Jihui, Da Silva, J. L.F., & Wei, Su-Huai. Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case in CdTe.  United States.  doi:10.1103/PhysRevB.90.155208.

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                    Ma, Jie, Yang, Jihui, Da Silva, J. L.F., and Wei, Su-Huai. Thu .  
        "Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case in CdTe".  United States.  doi:10.1103/PhysRevB.90.155208.  https://www.osti.gov/servlets/purl/1169659.

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@article{osti_1169659,

  title        = {Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case in CdTe},

  author       = {Ma, Jie and Yang, Jihui and Da Silva, J. L.F. and Wei, Su-Huai},

  abstractNote = {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 Td 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 Td 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.},

  doi          = {10.1103/PhysRevB.90.155208},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 15,

  volume       = 90,

  place        = {United States},

  year         = {2014},

  month        = {10}

}

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DOI: 10.1103/PhysRevB.90.155208

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