CaOFeS is a semiconducting oxysulfide with polar layered triangular structure. Here a comprehensive theoretical study has been performed to reveal its physical properties, including magnetism, electronic structure, phase transition, magnetodielectric effect, as well as optical absorption. Our calculations confirm the Ising-like G-type antiferromagnetic ground state driven by the next-nearest neighbor exchanges, which breaks the trigonal symmetry and is responsible for the magnetodielectric effect driven by exchange striction. In addition, a large coefficient of visible light absorption is predicted, which leads to promising photovoltaic effect with the maximum light-to-electricity energy conversion efficiency up to 24.2%.
@article{arxiv.1708.03034,
title = {Exchange striction driven magnetodielectric effect and potential photovoltaic effect in polar CaOFeS},
author = {Yang Zhang and Lingfang Lin and Jun-Jie Zhang and Xin Huang and Ming An and Shuai Dong},
journal= {arXiv preprint arXiv:1708.03034},
year = {2017}
}