First principles study of optical and tunable electronic properties of crystalline Li2TeO3

TL;DR

This study uses density functional theory to analyze the optical and electronic properties of crystalline Li2TeO3, revealing its potential as a tunable wide-gap semiconductor and applications in solar cells.

Contribution

First principles DFT analysis of Li2TeO3's optical and electronic properties, highlighting its tunable conductivity and potential in optoelectronic devices.

Findings

Li2TeO3 is a wide-gap semiconductor

Electric field induces metallic transition

Potential use as hole transport material in solar cells

Abstract

The optical and electronic properties of crystalline Li2TeO3, which is a tellurite glass, is studied in the framework of density functional theory (DFT) implemented software SIESTA. The material has monoclinic symmetrized structure and the unit or primitive cell of the material, periodic in all directions has been taken to study the properties. The electronic structures show that it is a wide-gap semiconductor and the property changes to metallic when subjected to electric field. This tunable property can be used in various fields of electronics. The optical properties studied tells that Li2TeO3 can be a promising material to be used as a hole transport material (HTM) for developing efficient perovskite solar cell including other applications as well.