Native defects in Tl6SI4: Density functional calculations

doi:https://doi.org/10.1063/1.4917532

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:

Shi, Hongliang ^[1]; Du, Mao -Hua ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: 2015-05-05

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.

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                    Shi, Hongliang, & Du, Mao -Hua. Native defects in Tl6SI4: Density functional calculations.  United States.  https://doi.org/10.1063/1.4917532

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                    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.

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@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}

}

Copy to clipboard

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Works referencing / citing this record:

Large dielectric constant, high acceptor density, and deep electron traps in perovskite solar cell material CsGeI ₃
journal, January 2016

Ming, Wenmei; Shi, Hongliang; Du, Mao-Hua
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Formation and Diffusion of Metal Impurities in Perovskite Solar Cell Material CH ₃ NH ₃ PbI ₃ : Implications on Solar Cell Degradation and Choice of Electrode
journal, December 2017

Ming, Wenmei; Yang, Dongwen; Li, Tianshu
Advanced Science, Vol. 5, Issue 2
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Title: Native defects in Tl 6SI 4: Density functional calculations

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Enhanced Born charges in III-VII, IV-VII 2 , and V-VII 3 compounds journal, July 2010

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D X centers in GaAs and GaSb journal, August 2005

Projector augmented-wave method journal, December 1994

Electronic structure and defect properties of Tl 6 SeI 4 : Density functional calculations journal, October 2012

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case journal, September 2011

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term journal, May 2010

Compound semiconductor radiation detectors journal, September 2004

Efficient carrier transport in halide perovskites: theoretical perspectives journal, January 2014

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

Generalized Gradient Approximation Made Simple
journal, October 1996

Enhanced Born charges in III-VII, ${IV-VII}_{2}$ , and ${V-VII}_{3}$ compounds
journal, July 2010

First-principles calculations for defects and impurities: Applications to III-nitrides
journal, April 2004

$D X$ centers in GaAs and GaSb
journal, August 2005

Projector augmented-wave method
journal, December 1994

Electronic structure and defect properties of Tl $_{6}$ SeI $_{4}$ : Density functional calculations
journal, October 2012

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case
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Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term
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Compound semiconductor radiation detectors
journal, September 2004

Efficient carrier transport in halide perovskites: theoretical perspectives
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Thallium Chalcohalides for X-ray and γ-ray Detection
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Cadmium zinc telluride and its use as a nuclear radiation detector material
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Enhanced Born charge and proximity to ferroelectricity in thallium halides
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