TY - JOUR
T1 - High-Throughput Screening Assisted Discovery of a Stable Layered Anti-Ferromagnetic Semiconductor
T2 - CdFeP2Se6
AU - Kothakonda, Manish
AU - Zhu, Yanglin
AU - Guan, Yingdong
AU - He, Jingyang
AU - Kidd, Jamin
AU - Zhang, Ruiqi
AU - Ning, Jinliang
AU - Gopalan, Venkatraman
AU - Xie, Weiwei
AU - Mao, Zhiqiang
AU - Sun, Jianwei
N1 - Funding Information:
M.K. and Y.Z. contributed equally to this work. M.K., J.N., and J.S. acknowledge the support of the U.S. Department of Energy (DOE), Office of Science (OS), Basic Energy Sciences (BES), Grant No. DE‐SC0014208. J.K. acknowledges the support by the National Science Foundation Graduate Research Fellowship Program under Grant No. 2139911. Y.L.Z. and Z.Q.M. acknowledges the support from the US DOE under grants DE‐SC0019068 for the crystal synthesis and characterization. J.H. and V.G. acknowledge support from the National Science Foundation grant number DMR‐2210933 for the optical characterization of the materials.
Publisher Copyright:
© 2023 Wiley-VCH GmbH.
PY - 2023/2/23
Y1 - 2023/2/23
N2 - 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 TN = 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.
AB - 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 TN = 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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U2 - 10.1002/adfm.202210965
DO - 10.1002/adfm.202210965
M3 - Article
AN - SCOPUS:85145844467
SN - 1616-301X
VL - 33
JO - Advanced Functional Materials
JF - Advanced Functional Materials
IS - 9
M1 - 2210965
ER -