标题： 二维室温铁磁半导体 显示英文标题

标题： Two-dimensional room temperature ferromagnetic semiconductors

摘要： 实现具有高居里温度TC的铁磁半导体在自旋电子学中仍然是一个挑战。 最近的实验已经获得了二维（2D）室温铁磁金属，例如单层MnSe2和Cr3Te6。 在本文中，通过密度泛函理论（DFT）计算，我们提出了一种通过在这些铁磁金属中进行元素替换来获得二维高TC铁磁半导体的方法。 在单层（Mn，D）Se2和（Cr，D）3Te6中预测了高TC铁磁半导体，其中元素D取空位、3d、4d和5d过渡金属元素。 对于D的浓度从1/9到1/3，大约有10种TC高于200 K的铁磁半导体，包括TC高于300 K的（Cr5/6，W1/6）3Te6和（Cr4/6，Mo2/6）3Te6。此外，还预测Mn（Se6/8，Sb2/8）2也是一种TC高于300 K的二维铁磁半导体。 考虑到二维材料制备和操控的快速发展，我们的理论结果提出了一种通过元素替换方法从实验获得的二维高温铁磁金属中探索高温铁磁半导体的途径。 显示英文摘要

摘要： To realize ferromagnetic semiconductors with high Curie temperature TC is still a challenge in spintronics. Recent experiments have obtained two-dimensional (2D) room temperature ferromagnetic metals, such as monolayers MnSe2 and Cr3Te6. In this paper, by the density functional theory (DFT) calculations, we proposed a way to obtain 2D high TC ferromagnetic semiconductors through element replacement in these ferromagnetic metals. High TC ferromagnetic semiconductors are predicted in the monolayers (Mn, D)Se2 and (Cr, D)3Te6, where element D is taken as vacancy, 3d, 4d and 5d transition metal elements. For the concentrations of D from 1/9 to 1/3, there are about 10 ferromagnetic semiconductors with TC above 200 K, including (Cr5/6, W1/6)3Te6 and (Cr4/6, Mo2/6)3Te6 with TC above 300 K. In addition, Mn(Se6/8, Sb2/8)2 is also predicted to be a 2D ferromagnetic semiconductor with TC above 300 K. Considering the fast developments on fabrication and manipulation of 2D materials, our theoretical results propose a way to explore the high temperature ferromagnetic semiconductors from experimentally obtained 2D high temperature ferromagnetic metals through element replacement approach.