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:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Florida State Univ., Tallahassee, FL (United States)
- Publication Date:
- 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.
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
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.
@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}
}
Web of Science
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Works referencing / citing this record:
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