二维材料范德华异质结的自旋特性是当前国内外研究热点，其在新型自旋电子器件的设计中具有广阔的应用价值。本项目以最新的反铁磁性二维材料——MPTs（Metal Phosphorus Trichalcogenides）为基础，与TMDs（Transition Metal Dichalcogenides）构建范德华异质结，研究弱相互作用下自旋注入性质的电场调控机理，主要研究内容如下：1）通过密度泛函理论研究电场、磁场调制对异质结自旋电子结构的影响，阐明其中自旋电荷转移的调制机理；2）采用第一性原理结合玻尔兹曼输运方法，研究自旋电子结构和电荷输运之间的关联，提出兼具优异电荷输运能力和自旋特性的调制方案；3）基于第一性原理和非平衡格林函数方法，以铁磁态的MPTs作为自旋注入源，深入探讨电场驱动下弱相互作用中的自旋注入、翻转和弛豫等现象。本项目的研究成果将为新型自旋纳米电子器件的实际研发提供理论依据。

As a result of widely potential applications in the design of spintronic device, spin characteristics of two-dimensional layered van der Waals heterostructures is one of research focus fields now. In this project, we will build some van der Waals heterostructures based on transition metal dichalcogenides and metal phosphorus trichalcogenides which is a new kind of antiferromagnetism two-dimensional layered materials. Then we will study properties of spin injection with electric field regulation in weak interaction systems. And the intrinsic physical mechanism will be discussed. The main research contains: 1)By first-principles calculation, we will systemically study the spin electronic structures of van der Waals heterostructures with physical regulating, like extra electric field, magnetic field and so on. And the spin charge-transfer mechanism in heterostructures will be illuminated. 2) Using the first-principle electronic structure calculation combined with the Boltzmann transport method, we will explore the relationship between spin electronic structures and charge transport. Furthermore, we will present a modulation scheme which can offer superior charge transport properties and spin characteristics in semiconducting van der Waals heterostructures. 3) Based on the first-principle calculation and non-equilibrium Green's function, using ferromagnetic state MPTs as spin charge sources, we will discuss the spin injection, flip and relaxation phenomena along in-plane and out-plane in the weak interaction systems deeply. The calculation results can provide the theoretical basis for the development of the practical spintronic nano-devices based on two-dimensional materials.