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Title: High‐Throughput Screening Assisted Discovery of a Stable Layered Anti‐Ferromagnetic Semiconductor: CdFeP 2 Se 6

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 (MMP2X6, where M and Mare 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 atTN = 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.

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Publisher / Repository:
Wiley Blackwell (John Wiley & Sons)
Date Published:
Journal Name:
Advanced Functional Materials
Medium: X
Sponsoring Org:
National Science Foundation
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