论文标题
高通量筛选有助于发现稳定的分层抗铁磁半导体的发现：CDFEP2SE6
High-throughput screening assisted discovery of a stable layered anti-ferromagnetic semiconductor: CdFeP2Se6
论文作者
论文摘要
二维（2D）磁性的最新进展由于其潜在的旋转磁性而对分层磁性材料的兴趣提高了。特别是，分层的半导体抗铁磁铁表现出有趣的低维半导体行为，并且作为载体对照。但是，这些化合物的合成具有挑战性，并且仍然很少见。在这里，我们进行了基于FirstPrinciples的高通量搜索，以筛选潜在的稳定的混合金属磷酸元素化元素（MM'P2X6，其中M和M'是过渡金属，而X是粉红色的，它们具有多种可调型带隙和有趣的磁性特性。在潜在的候选物中，我们成功合成了稳定的半导体分层磁性材料CDFEP2SE6，该材料在TN = 21 K时表现出短距离的抗铁磁序，其间接带隙为2.23 eV。我们的工作表明，高通量筛选辅助合成是层次磁性材料发现的有效方法。
Recent advances in two-dimensional (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, we conducted firstprinciples based high-throughput search 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, we successfully synthesized a stable semiconducting layered magnetic material, CdFeP2Se6, that exhibits a short-range antiferromagnetic order at TN = 21 K with an indirect band gap of 2.23 eV. Our work suggests that highthroughput screening assisted synthesis be an effective method for layered magnetic materials discovery.
