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

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 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.

Authors:
 [1];  [1];  [2];  [1]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  2. Univ. of Sao Paulo, Sao Carlos (Brazil). Sao Carlos Institute of Chemistry
Publication Date:
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.
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. https://doi.org/10.1103/PhysRevB.90.155208
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. https://doi.org/10.1103/PhysRevB.90.155208. https://www.osti.gov/servlets/purl/1169659.
@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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Cited by: 9 works
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Works referencing / citing this record:

Energetics and Electronic Properties of Interstitial Chlorine in CdTe
journal, October 2018

  • Orellana, Walter; Menéndez-Proupin, Eduardo; Flores, Mauricio A.
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Abnormal diffusion behaviors of Cu atoms in van der Waals layered material MoS 2
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Enhanced p-type dopability of P and As in CdTe using non-equilibrium thermal processing
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First-principles study of roles of Cu and Cl in polycrystalline CdTe
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Review on first-principles study of defect properties of CdTe as a solar cell absorber
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First-principles multiple-barrier diffusion theory: The case study of interstitial diffusion in CdTe
journal, February 2015


Beyond thermodynamic defect models: A kinetic simulation of arsenic activation in CdTe
journal, October 2018