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

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‚ÄČeV 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
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 19; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
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