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Title: Ba{sub 2}TeO as an optoelectronic material: First-principles study

Abstract

The band structure, optical, and defects properties of Ba{sub 2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or transparent conducting material. Ba{sub 2}TeO 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 Ba{sub 2}TeO is intrinsically p-type conducting under Ba-poor condition. However, the spontaneous formation of the donor defects may constrain the p-type transport properties and would need to be addressed to enable applications.

Authors:
 [1];  [2];  [2]; ; ;  [1];  [3];  [2]
  1. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
  2. (United States)
  3. Department of Chemical and Biomedical Engineering, College of Engineering, Florida Agricultural and Mechanical University-Florida State University, 2525 Pottsdamer St., Tallahassee, Florida 32310 (United States)
Publication Date:
OSTI Identifier:
22410238
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 117; Journal Issue: 19; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION; BARIUM COMPOUNDS; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; ELECTRONS; EV RANGE; HOLES; OPTICAL PROPERTIES; POTENTIALS; P-TYPE CONDUCTORS; SOLIDS; TELLURIUM OXIDES; TETRAGONAL LATTICES; WAVELENGTHS

Citation Formats

Sun, Jifeng, E-mail: sun@magnet.fsu.edu, Department of Chemical and Biomedical Engineering, College of Engineering, Florida Agricultural and Mechanical University-Florida State University, 2525 Pottsdamer St., Tallahassee, Florida 32310, National High Magnetic Field Laboratory, 1800 E. Paul Dirac Dr., Tallahassee, Florida 32310, Shi, Hongliang, Du, Mao-Hua, Singh, David J., Siegrist, Theo, and National High Magnetic Field Laboratory, 1800 E. Paul Dirac Dr., Tallahassee, Florida 32310. Ba{sub 2}TeO as an optoelectronic material: First-principles study. United States: N. p., 2015. Web. doi:10.1063/1.4921585.
Sun, Jifeng, E-mail: sun@magnet.fsu.edu, Department of Chemical and Biomedical Engineering, College of Engineering, Florida Agricultural and Mechanical University-Florida State University, 2525 Pottsdamer St., Tallahassee, Florida 32310, National High Magnetic Field Laboratory, 1800 E. Paul Dirac Dr., Tallahassee, Florida 32310, Shi, Hongliang, Du, Mao-Hua, Singh, David J., Siegrist, Theo, & National High Magnetic Field Laboratory, 1800 E. Paul Dirac Dr., Tallahassee, Florida 32310. Ba{sub 2}TeO as an optoelectronic material: First-principles study. United States. doi:10.1063/1.4921585.
Sun, Jifeng, E-mail: sun@magnet.fsu.edu, Department of Chemical and Biomedical Engineering, College of Engineering, Florida Agricultural and Mechanical University-Florida State University, 2525 Pottsdamer St., Tallahassee, Florida 32310, National High Magnetic Field Laboratory, 1800 E. Paul Dirac Dr., Tallahassee, Florida 32310, Shi, Hongliang, Du, Mao-Hua, Singh, David J., Siegrist, Theo, and National High Magnetic Field Laboratory, 1800 E. Paul Dirac Dr., Tallahassee, Florida 32310. Thu . "Ba{sub 2}TeO as an optoelectronic material: First-principles study". United States. doi:10.1063/1.4921585.
@article{osti_22410238,
title = {Ba{sub 2}TeO as an optoelectronic material: First-principles study},
author = {Sun, Jifeng, E-mail: sun@magnet.fsu.edu and Department of Chemical and Biomedical Engineering, College of Engineering, Florida Agricultural and Mechanical University-Florida State University, 2525 Pottsdamer St., Tallahassee, Florida 32310 and National High Magnetic Field Laboratory, 1800 E. Paul Dirac Dr., Tallahassee, Florida 32310 and Shi, Hongliang and Du, Mao-Hua and Singh, David J. and Siegrist, Theo and National High Magnetic Field Laboratory, 1800 E. Paul Dirac Dr., Tallahassee, Florida 32310},
abstractNote = {The band structure, optical, and defects properties of Ba{sub 2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or transparent conducting material. Ba{sub 2}TeO 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 Ba{sub 2}TeO is intrinsically p-type conducting under Ba-poor condition. However, 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},
issn = {0021-8979},
number = 19,
volume = 117,
place = {United States},
year = {2015},
month = {5}
}