Impurity-induced deep centers in Tl6SI4

Shi, Hongliang; Lin, Wenwen; Kanatzidis, Mercouri G.; Szeles, Csaba; Du, Mao -Hua

doi:10.1063/1.4980174

Title: Impurity-induced deep centers in Tl₆SI₄

Abstract

Tl₆SI₄ is a promising material for room-temperature semiconductor radiation detection applications. The history of the development of semiconductor radiation detection materials has demonstrated that impurities strongly affect the carrier transport and that material purification is a critically important step in improving the carrier transport and thereby the detector performance. Here, we report combined experimental and theoretical studies of impurities in Tl₆SI₄. Impurity concentrations in Tl₆SI₄ were analyzed by glow discharge mass spectrometry. Purification of the raw material by multi-pass vertical narrow zone refining was found to be effective in reducing the concentrations of most impurities. Density functional theory calculations were also performed to study the trapping levels introduced by the main impurities detected in experiments. We show that, among dozens of detected impurities, most are either electrically inactive or shallow. In the purified Tl₆SI₄ sample, only Bi has a significant concentration (0.2 ppm wt) and introduces deep electron trapping levels in the band gap. Lastly, improvement of the purification processes is expected to further reduce the impurity concentrations and their impact on carrier transport in Tl₆SI₄, leading to improved detector performance.

Authors:

Shi, Hongliang ^[1]; Lin, Wenwen ^[2]; Kanatzidis, Mercouri G. ^[2]; Szeles, Csaba ^[3];

^[4]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Beihang Univ., Beijing (China)
Northwestern Univ., Evanston, IL (United States)
Nious Technologies, Wexford, PA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Thu Apr 13 00:00:00 EDT 2017

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

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1351777

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 121; Journal Issue: 14; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Shi, Hongliang, Lin, Wenwen, Kanatzidis, Mercouri G., Szeles, Csaba, and Du, Mao -Hua. Impurity-induced deep centers in Tl6SI4.  United States: N. p., 2017. 
Web.  doi:10.1063/1.4980174.

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                    Shi, Hongliang, Lin, Wenwen, Kanatzidis, Mercouri G., Szeles, Csaba, & Du, Mao -Hua. Impurity-induced deep centers in Tl6SI4.  United States.  https://doi.org/10.1063/1.4980174

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                    Shi, Hongliang, Lin, Wenwen, Kanatzidis, Mercouri G., Szeles, Csaba, and Du, Mao -Hua. Thu .  
"Impurity-induced deep centers in Tl6SI4".  United States.  https://doi.org/10.1063/1.4980174.  https://www.osti.gov/servlets/purl/1351777.

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@article{osti_1351777,

  title        = {Impurity-induced deep centers in Tl6SI4},

  author       = {Shi, Hongliang and Lin, Wenwen and Kanatzidis, Mercouri G. and Szeles, Csaba and Du, Mao -Hua},

  abstractNote = {Tl6SI4 is a promising material for room-temperature semiconductor radiation detection applications. The history of the development of semiconductor radiation detection materials has demonstrated that impurities strongly affect the carrier transport and that material purification is a critically important step in improving the carrier transport and thereby the detector performance. Here, we report combined experimental and theoretical studies of impurities in Tl6SI4. Impurity concentrations in Tl6SI4 were analyzed by glow discharge mass spectrometry. Purification of the raw material by multi-pass vertical narrow zone refining was found to be effective in reducing the concentrations of most impurities. Density functional theory calculations were also performed to study the trapping levels introduced by the main impurities detected in experiments. We show that, among dozens of detected impurities, most are either electrically inactive or shallow. In the purified Tl6SI4 sample, only Bi has a significant concentration (0.2 ppm wt) and introduces deep electron trapping levels in the band gap. Lastly, improvement of the purification processes is expected to further reduce the impurity concentrations and their impact on carrier transport in Tl6SI4, leading to improved detector performance.},

  doi          = {10.1063/1.4980174},

  journal      = {Journal of Applied Physics},

  number       = 14,

  volume       = 121,

  place        = {United States},

  year         = {Thu Apr 13 00:00:00 EDT 2017},

  month        = {Thu Apr 13 00:00:00 EDT 2017}

}

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Native defects in Tl ₆ SI ₄ : Density functional calculations
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Works referencing / citing this record:

Experimental study of phase equilibria and thermodynamic properties of the Tl–Se–I system
journal, September 2018

Babanly, Dunya Mahammad; Aliev, Ziya Saxaveddin; Majidzade, Vusala Asim
Journal of Thermal Analysis and Calorimetry, Vol. 134, Issue 3
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Physicochemical Aspects of Development of Multicomponent Chalcogenide Phases Having the Tl5Te3 Structure: A Review
journal, December 2018

Imamaliyeva, S. Z.; Babanly, D. M.; Tagiev, D. B.
Russian Journal of Inorganic Chemistry, Vol. 63, Issue 13
DOI: 10.1134/s0036023618130041

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Title: Impurity-induced deep centers in Tl6SI4

Abstract

Citation Formats

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Title: Impurity-induced deep centers in Tl₆SI₄

Generalized Gradient Approximation Made Simple
journal, October 1996

Photoconductivity in Tl ₆ SI ₄ : A Novel Semiconductor for Hard Radiation Detection
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Projector augmented-wave method
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Electronic structure and defect properties of Tl $_{6}$ SeI $_{4}$ : Density functional calculations
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Hybrid functionals based on a screened Coulomb potential
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Native defects in Tl ₆ SI ₄ : Density functional calculations
journal, May 2015

Compound semiconductor radiation detectors
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Optical investigation of defects in semi-insulating ${Tl}_{6}$ $I_{4} S$ single crystals
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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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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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