Han Dan, Zhang Tao, Chen Shiyou
Key Laboratory of Polar Materials and Devices (Ministry of Education) and Department of Electronics, East China Normal University, Shanghai 200241, People's Republic of China. Department of Chemistry, Ludwig-Maximilians-Universität, München D81377, Germany.
J Phys Condens Matter. 2020 May 20;32(22):225705. doi: 10.1088/1361-648X/ab7576.
Double perovskite halides have drawn great attention due to characteristics of non-toxicity, stability and broad elemental compositions compared to CHNHPbI. Among them, layered double perovskite halides have been proposed as promising photovoltaic materials. Noteworthily, layered materials have been extensively explored as spintronic materials. Can layered double perovskites act as spintronic material and thus extend the application from optoelectronics to spintronics? In this paper, we investigated a series of 〈1 1 1〉-oriented layered magnetic double perovskites by high-throughput first-principles calculations to find suitable spintronic candidates. Three thermodynamically stable layered double perovskites CsMnSbCl, CsCuSbCl and CsScSbBr are identified. The ground state structure of CsMnSbCl has the R-3m symmetry and exhibits antiferromagnetic (AFM) ordering, while CsCuSbCl favors the C2/m symmetry and shows AFM ordering, which are in line with the experimental observations. CsMnSbCl and CsCuSbCl are AFM semiconductors. Additionally, a new layered double perovskite CsScSbBr is predicted for the first time, favoring the C2/m symmetry and showing metallicity and AFM ordering, which may be synthesized experimentally in the future.
与CHNHPbI相比，双钙钛矿卤化物因其无毒、稳定以及元素组成广泛等特性而备受关注。其中，层状双钙钛矿卤化物被认为是很有前景的光伏材料。值得注意的是，层状材料作为自旋电子材料已被广泛研究。层状双钙钛矿能否作为自旋电子材料，从而将其应用从光电子学扩展到自旋电子学？在本文中，我们通过高通量第一性原理计算研究了一系列〈1 1 1〉取向的层状磁性双钙钛矿，以寻找合适的自旋电子学候选材料。确定了三种热力学稳定的层状双钙钛矿CsMnSbCl、CsCuSbCl和CsScSbBr。CsMnSbCl的基态结构具有R-3m对称性并表现出反铁磁（AFM）有序，而CsCuSbCl倾向于C2/m对称性并表现出AFM有序，这与实验观察结果一致。CsMnSbCl和CsCuSbCl是AFM半导体。此外，首次预测了一种新的层状双钙钛矿CsScSbBr，其倾向于C2/m对称性，表现出金属性和AFM有序，未来可能通过实验合成。
