Electronic and optical properties of potential solar absorber Cu3PSe4

TL;DR

This paper combines theoretical calculations and experimental measurements to analyze Cu3PSe4's electronic and optical properties, demonstrating its potential as an efficient solar absorber material with a suitable band gap and strong visible light absorption.

Contribution

It provides the first combined theoretical and experimental study of Cu3PSe4's properties, confirming its suitability for photovoltaic applications.

Findings

Cu3PSe4 has a direct band gap of 1.40 eV.

Optical absorption spectrum similar to GaAs in the visible range.

High absorption coefficient (>5x10^4 cm^-1) for wavelengths below 630 nm.

Abstract

We theoretically investigate the electronic and optical properties of semiconductor Cu3PSe4. We also report diffuse reflectance spectroscopy measurements for Cu3PSe4 and Cu3PS4, which indicate a band gap of 1.40 eV for the former.Hybrid functional calculations agree well with this value, and reveal that the band gap is direct. Calculations yield an optical absorption spectrum similar to GaAs in the visible region, with {\alpha} > 5x10^4 cm^-1 for {\lambda} < 630 nm. We conclude that the optical properties of Cu3PSe4 are within the desired range for a photovoltaic solar absorber material.