单层WS2因其独特的晶体结构和强自旋轨道耦合作用在自旋-谷电子学领域有广阔应用前景。利用层状磁性材料CrX3（X=F，Cl，Br，I）低维长程磁序的优势，设计WS2/CrX3异质结构将改善单层WS2自旋-谷极化输运性能，但关于WS2/CrX3异质结构的内部磁性传递的机理还需深入探索。本项目拟采用第一性原理计算，通过对异质结构稳定性、晶格常数、能带结构、态密度、居里温度和电输运性能进行测试，研究影响单层WS2和CrX3之间磁交换作用的因素。探讨本征空位缺陷、外电场和应力等对晶体结构、电子结构和性能的影响，尤其是界面间载流子电荷迁移和自旋注入的变化。通过CrX3的界面效应和磁近邻效应，预研获得高自旋-谷极化输运性能的磁性单层WS2材料，为提高基于单层WS2存储器的信息存储能力提供重要理论依据。

Due to the unique crystal structure and strong spin orbit coupling, monolayer WS2 has potential applications in the fields of spin-valley electronics. Combining monolayer WS2 with layered magnetic materials CrX3 (X=F, Cl, Br, I) which has low-dimensional and long-range magnetic sequences can form WS2/CrX3 van der Waals heterostructure. This improves spin-valley polarization transportation of monolayer WS2. However, the mechanism of magnetic transfer in WS2/CrX3 heterostructure combined by van der Waals still needs to be further explored. This project intends to design WS2/CrX3 heterostructure by using first-principles calculation. To explore the mechanism of magnetic transfer between monolayer WS2 and magnetic CrX3, we test the stability, lattice constants, band structure, density of states, Currie temperature and electrical transportation of heterostructure. Meanwhile, we also probe the effects of point defects, electric field and stress on the crystal structure and performance of heterostructure, especially the changes of carrier charge transfer and spin injection. By the interfacial effect and magnetic proximity effect of layered magnetic material CrX3, this project aims to obtain a magnetic monolayer WS2 material with high spin-valley polarized transportation. This theoretical work provides a key to improving the information storage capacity of monolayer WS2 -based memory.