High-Throughput Screening Assisted Discovery of a Stable Layered Anti-Ferromagnetic Semiconductor: CdFeP₂Se₆

Recent advances in 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, first-principles based high-throughput search is conducted 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, a stable semiconducting layered magnetic material, CdFeP₂Se₆, that exhibits a short-range antiferromagnetic order at T_N = 21 K with an indirect bandgap of 2.23 eV is successfully synthesized. This work suggests that high-throughput screening assisted synthesis can be an effective method for layered magnetic materials discovery.