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

TL;DR

This study uses first-principles calculations to explore Ba₂TeO's electronic, optical, and defect properties, highlighting its potential as a transparent p-type conductor with specific optical absorption features.

Contribution

It provides the first detailed theoretical investigation of Ba₂TeO's properties, revealing its potential for optoelectronic applications and the challenges related to defect-induced conductivity.

Findings

Ba₂TeO has a 2.93 eV optical band gap.

It exhibits infrared-red absorption when doped.

Intrinsic p-type conductivity is possible under Ba-poor conditions.

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.