# First principles prediction of the solar cell efficiency of chalcopyrite materials AgMX2 (M=In,Al; X=S, Se,Te)

## TL;DR

This study uses first-principles calculations to predict the solar cell efficiencies of chalcopyrite AgMX2 materials, aligning well with experimental data and providing insights into their optical properties and potential performance.

## Contribution

It introduces a comprehensive first-principles approach combining DFT and many-body perturbation theory to estimate solar efficiencies of AgMX2 chalcopyrites.

## Key findings

- Optical bandgaps were accurately predicted from absorption spectra.
- Materials exhibit direct allowed optical transitions.
- Shockley and Queisser efficiencies are higher than spectroscopic limited efficiencies.

## Abstract

Using the Spectroscopic Limited Maximum Efficiency, and Shockley and Queisser predictor models, we compute the solar efficiency of the chalcopyrites AgMX2(M=In,Al;X=S,Se,Te). The results presented are based on the estimation of the electronic and optical properties obtained from first principles density functional theory as well as the many-body perturbation theory calculations. The results from this report were consistent with the experimental data. The optical bandgap was accurately estimated from the absorption spectra, obtained by solving the Bethe and Salpeter equation. Fitting the Tauc's plot on the absorption spectra, we also predicted that the materials studied have a direct allowed optical transition. The theoretical estimations of the solar cell performance showed that the efficiencies from the Shockley and Queisser model are higher than those from the spectroscopic limited maximum efficiency model. This improvement is attributed to the absorption.