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American Institute of Physics, Journal of Applied Physics, 19(117), p. 195705

DOI: 10.1063/1.4921585

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Ba2TeO as an optoelectronic material: First-principles study

Journal article published in 2015 by Jifeng Sun, Hongliang Shi ORCID, Mao-Hua Du ORCID, Theo Siegrist, David J. Singh ORCID
This paper is available in a repository.
This paper is available in a repository.

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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. However, the spontaneous formation of the donor defects may constrain the p-type transport properties and would need to be addressed to enable applications.