Recent advances in two-dimensional (2D) magnetism have heightened interest in layered magnetic materials due to their potential for spintronics. In particular, layered semiconducting antiferromagnets exhibit intriguing low-dimensional semiconducting behavior with both charge and spin as carrier controls. However, synthesis of these compounds is challenging and remains rare. Here, we conducted firstprinciples based high-throughput search to screen potentially stable mixed metal phosphorous trichalcogenides (MM'P2X6, where M and M' are transition metals and X is a chalcogenide) that have a wide range of tunable bandgaps and interesting magnetic properties. Among the potential candidates, we successfully synthesized a stable semiconducting layered magnetic material, CdFeP2Se6, that exhibits a short-range antiferromagnetic order at TN = 21 K with an indirect band gap of 2.23 eV. Our work suggests that highthroughput screening assisted synthesis be an effective method for layered magnetic materials discovery.
@article{arxiv.2212.06289,
title = {High-throughput screening assisted discovery of a stable layered anti-ferromagnetic semiconductor: CdFeP2Se6},
author = {Manish Kothakonda and Yanglin Zhu and Yingdong Guan and Jingyang He and Jamin Kidd and Ruiqi Zhang and Jinliang Ning and Venkatraman Gopalan and Weiwei Xie and Zhiqiang Mao and Jianwei Sun},
journal= {arXiv preprint arXiv:2212.06289},
year = {2023}
}