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arXiv · 1502.06831

Ba_{2}TeO as an optoelectronic material: First-principles study

Jifeng Sun·Hongliang Shi·Mao-Hua Du·Theo Siegrist·David J. Singh
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Abstract

The band structure, optical and defects properties of Ba_{2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or trans- parent conducting material. Ba_{2}TeO crystallizes with tetragonal structure (space group P4/nmm) and with a 2.93 eV optical band gap 1 . 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_{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.

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Jifeng Sun, Hongliang Shi, Mao-Hua Du, Theo Siegrist, David J. Singh. 2015-02-24. Ba_{2}TeO as an optoelectronic material: First-principles study. https://doi.org/10.1063/1.4921585

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