Ba2TeO as an optoelectronic material: First-principles study

Sun, Jifeng; Shi, Hongliang; Du, Mao-Hua; Siegrist, Theo; Singh, David J.

doi:10.1063/1.4921585

Title: Ba₂TeO as an optoelectronic material: First-principles study

Abstract

The band structure, optical, and defects properties of Ba₂TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or transparent conducting material. Ba₂TeO crystallizes with tetragonal structure (space group P4/nmm) and with a 2.93 eV optical bandgap [Besara et al., J. Solid State Chem. 222, 60 (2015)]. We find relatively modest band masses for both electrons and holes suggesting applications. Optical properties show infrared-red absorption when doped. This could potentially be useful for combining wavelength filtering and transparent conducting functions. Furthermore, our defect calculations show that Ba₂TeO is intrinsically p-type conducting under Ba-poor condition. Furthermore, the spontaneous formation of the donor defects may constrain the p-type transport properties and would need to be addressed to enable applications.

Authors:

Sun, Jifeng ^[1]; Shi, Hongliang ^[1]; Du, Mao-Hua ^[1]; Siegrist, Theo ^[2]; Singh, David J. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Florida State Univ., Tallahassee, FL (United States)

Publication Date:: Thu May 21 00:00:00 EDT 2015

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Florida State Univ., Tallahassee, FL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Contributing Org.:: National High Magnetic Field Laboratory; Oak Ridge National Laboratory

OSTI Identifier:: 1185958

Alternate Identifier(s):: OSTI ID: 1333508

Grant/Contract Number:: AC05-00OR22725; SC0008832

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 117; Journal Issue: 19; 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; 36 MATERIALS SCIENCE; electronic-structures; optical absorption; oxytelluride; oxides; doping; vacancies; materials properties; band gap; optical properties

Citation Formats


                    Sun, Jifeng, Shi, Hongliang, Du, Mao-Hua, Siegrist, Theo, and Singh, David J. Ba2TeO as an optoelectronic material: First-principles study.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4921585.

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                    Sun, Jifeng, Shi, Hongliang, Du, Mao-Hua, Siegrist, Theo, & Singh, David J. Ba2TeO as an optoelectronic material: First-principles study.  United States.  https://doi.org/10.1063/1.4921585

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                    Sun, Jifeng, Shi, Hongliang, Du, Mao-Hua, Siegrist, Theo, and Singh, David J. Thu .  
"Ba2TeO as an optoelectronic material: First-principles study".  United States.  https://doi.org/10.1063/1.4921585.  https://www.osti.gov/servlets/purl/1185958.

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@article{osti_1185958,

  title        = {Ba2TeO as an optoelectronic material: First-principles study},

  author       = {Sun, Jifeng and Shi, Hongliang and Du, Mao-Hua and Siegrist, Theo and Singh, David J.},

  abstractNote = {The band structure, optical, and defects properties of Ba2TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or transparent conducting material. Ba2TeO crystallizes with tetragonal structure (space group P4/nmm) and with a 2.93 eV optical bandgap [Besara et al., J. Solid State Chem. 222, 60 (2015)]. We find relatively modest band masses for both electrons and holes suggesting applications. Optical properties show infrared-red absorption when doped. This could potentially be useful for combining wavelength filtering and transparent conducting functions. Furthermore, our defect calculations show that Ba2TeO is intrinsically p-type conducting under Ba-poor condition. Furthermore, the spontaneous formation of the donor defects may constrain the p-type transport properties and would need to be addressed to enable applications.},

  doi          = {10.1063/1.4921585},

  journal      = {Journal of Applied Physics},

  number       = 19,

  volume       = 117,

  place        = {United States},

  year         = {Thu May 21 00:00:00 EDT 2015},

  month        = {Thu May 21 00:00:00 EDT 2015}

}

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Works referencing / citing this record:

Electronic, transport, and optical properties of bulk and mono-layer PdSe ₂
journal, October 2015

Sun, Jifeng; Shi, Hongliang; Siegrist, Theo
Applied Physics Letters, Vol. 107, Issue 15
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Title: Ba2TeO as an optoelectronic material: First-principles study

Abstract

Citation Formats

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Title: Ba₂TeO as an optoelectronic material: First-principles study

Ba2TeO: A new layered oxytelluride
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Crystal Structures, Optoelectronic Properties, and Electronic Structures of Layered Oxychalcogenides M CuO Ch ( M = Bi, La; Ch = S, Se, Te): Effects of Electronic Configurations of M ³⁺ Ions
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