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

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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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 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.

Original languageEnglish (US)
Article number2210965
JournalAdvanced Functional Materials
Issue number9
StatePublished - Feb 23 2023

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Chemistry
  • Condensed Matter Physics
  • General Materials Science
  • Electrochemistry
  • Biomaterials


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