High-throughput screening assisted discovery of a stable layered anti-ferromagnetic semiconductor: CdFeP2Se6

TL;DR

This paper reports the discovery and synthesis of a stable layered antiferromagnetic semiconductor, CdFeP2Se6, using high-throughput computational screening, advancing the development of 2D magnetic materials for spintronics.

Contribution

The study demonstrates the effectiveness of high-throughput screening in discovering new layered magnetic semiconductors, leading to the synthesis of CdFeP2Se6 with unique magnetic and electronic properties.

Findings

CdFeP2Se6 exhibits short-range antiferromagnetic order at 21 K.

The material has an indirect band gap of 2.23 eV.

High-throughput screening is effective for discovering layered magnetic materials.

Abstract

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.