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Title: Native defects in Tl 6SI 4: Density functional calculations

Abstract

In this study, Tl 6SI 4 is a promising room-temperature semiconductor radiation detection material. Here, we report density functional calculations of native defects and dielectric properties of Tl 6SI 4. Formation energies and defect levels of native point defects and defect complexes are calculated. Donor-acceptor defect complexes are shown to be abundant in Tl 6SI 4. High resistivity can be obtained by Fermi level pinning by native donor and acceptor defects. Deep donors that are detrimental to electron transport are identified and methods to mitigate such problem are discussed. Furthermore, we show that mixed ionic-covalent character of Tl 6SI 4 gives rise to enhanced Born effective charges and large static dielectric constant, which provides effective screening of charged defects and impurities.

Authors:
 [1];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1185979
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 117; Journal Issue: 17; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; defect levels; band gap; dielectric constant; vacancies; Fermi levels

Citation Formats

Shi, Hongliang, and Du, Mao -Hua. Native defects in Tl6SI4: Density functional calculations. United States: N. p., 2015. Web. doi:10.1063/1.4917532.
Shi, Hongliang, & Du, Mao -Hua. Native defects in Tl6SI4: Density functional calculations. United States. https://doi.org/10.1063/1.4917532
Shi, Hongliang, and Du, Mao -Hua. Tue . "Native defects in Tl6SI4: Density functional calculations". United States. https://doi.org/10.1063/1.4917532. https://www.osti.gov/servlets/purl/1185979.
@article{osti_1185979,
title = {Native defects in Tl6SI4: Density functional calculations},
author = {Shi, Hongliang and Du, Mao -Hua},
abstractNote = {In this study, Tl6SI4 is a promising room-temperature semiconductor radiation detection material. Here, we report density functional calculations of native defects and dielectric properties of Tl6SI4. Formation energies and defect levels of native point defects and defect complexes are calculated. Donor-acceptor defect complexes are shown to be abundant in Tl6SI4. High resistivity can be obtained by Fermi level pinning by native donor and acceptor defects. Deep donors that are detrimental to electron transport are identified and methods to mitigate such problem are discussed. Furthermore, we show that mixed ionic-covalent character of Tl6SI4 gives rise to enhanced Born effective charges and large static dielectric constant, which provides effective screening of charged defects and impurities.},
doi = {10.1063/1.4917532},
url = {https://www.osti.gov/biblio/1185979}, journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 17,
volume = 117,
place = {United States},
year = {2015},
month = {5}
}

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