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

The band structure, optical and defects properties of Ba 2TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or transparent conducting material. Ba 2TeO crystallizes with tetragonal structure (space group P4/nmm) and with a 2.93 eV optical band gap1. We find relatively modest band masses for both electrons and holes suggesting applications. Optical properties show a 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 2TeO 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.
 [1] ;  [1] ;  [1] ;  [2] ;  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Florida State Univ., Tallahassee, FL (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725; SC0008832
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 117; Journal Issue: 19; Journal ID: ISSN 0021-8979
American Institute of Physics (AIP)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Florida State Univ., Tallahassee, FL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Orgs:
National High Magnetic Field Laboratory; Oak Ridge National Laboratory
Country of Publication:
United States
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; electronic-structures; optical absorption; oxytelluride; oxides; doping; vacancies; materials properties; band gap; optical properties
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1333508