ZnSnS3 : Structure Prediction, Ferroelectricity, and Solar Cell Applications

TL;DR

This paper predicts the structure and ferroelectric properties of ZnSnS3, highlighting its potential as an efficient solar cell material due to its reduced band gap and high polarization.

Contribution

It introduces the stable and metastable structures of ZnSnS3 and demonstrates its suitability for solar energy applications through computational analysis.

Findings

ZnSnS3 has a monoclinic stable structure.

Metastable ilmenite and lithium-niobate structures identified.

Lithium-niobate structure exhibits a band gap of 1.28 eV.

Abstract

The rapid growth of the solar energy industry has produced a strong demand for high performance, efficient photoelectric materials. Many ferroelectrics, composed of earth-abundant elements, are useful for solar cell applications due to their large internal polarization. However, their wide band gaps prevent them from absorbing light in the visible to mid-infrared range. Here, we address the band gap issue by investigating, in particular, the substitution of sulphur for oxygen in the perovskite structure ZnSnO3 . Using evolutionary methods we identify the stable and metastable structures of ZnSnS3 and compare them to those previously characterized for ZnSnO3 . Our results suggest that ZnSnS3 forms a monoclinic structure followed by metastable ilmenite and lithium-niobate structures. The latter structure is highly polarized and it possesses a significantly reduced band gap of 1.28 eV. These desirable characteristics make it a prime candidate for solar cell applications.