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

Journal Article · Thu May 21 00:00:00 EDT 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4921585· OSTI ID:1185958

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)

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.

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

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

Contributing Organization:: National High Magnetic Field Laboratory; Oak Ridge National Laboratory

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

OSTI ID:: 1185958

Alternate ID(s):: OSTI ID: 1333508

Journal Information:: Journal of Applied Physics, Vol. 117, Issue 19; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 2 works

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