Electronic, optical, and transport properties of alkali metal oxides (Cs2O): A DFT study

TL;DR

This study uses density functional theory to analyze the electronic, optical, and thermoelectric properties of Cs2O, revealing its potential as a p-type thermoelectric semiconductor with specific optical characteristics.

Contribution

It provides a comprehensive DFT-based analysis of Cs2O's properties, including band structure, optical response, and thermoelectric behavior, highlighting its potential applications.

Findings

Cs2O has an indirect band gap.

The material exhibits temperature-dependent thermoelectric properties.

Cs2O is identified as a p-type semiconductor.

Abstract

The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential augmented plane-wave plus local orbitals method, which is based on density functional theory, employing both the GGA and LDA approximations. Additionally, we employed the GGA proposed by Trans-Blaha (GGA-mBJ) for band structure computations, revealing the indirect band gap nature of Cs2O. The optical properties are also addressed by computing the refractive index, extinction coefficient, and complex dielectric tensor. The electrical conductivity, Seebeck coefficient, and thermal conductivity exhibit temperature-dependent variations, indicating the formation of a thermoelectric material. Our findings indicate that the compound under investigation is categorized as a p-type semiconductor, with the majority of charge carriers responsible for conduction being holes rather than electrons.