High-Throughput Screening Assisted Discovery of a Stable Layered Anti-Ferromagnetic Semiconductor: CdFeP2Se6 |
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| Authors: | Manish Kothakonda Yanglin Zhu Yingdong Guan Jingyang He Jamin Kidd Ruiqi Zhang Jinliang Ning Venkatraman Gopalan Weiwei Xie Zhiqiang Mao Jianwei Sun |
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| Affiliation: | 1. Physics and Engineering Physics, Tulane University, New Orleans, LA, 70118 USA;2. Department of Physics, The Pennsylvania State University, University Park, PA, 16802 USA;3. Department of materials science and engineering, The Pennsylvania State University, University Park, PA, 16802 USA;4. Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, NJ, 08854 USA |
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| Abstract: | 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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| Keywords: | 2D materials antiferromagnet high-throughput screening r2SCAN semiconductors themodynamic stability |
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