We perform a systematic investigation of MnPSe 3 /CrBr 3 two-dimensional (2D) van der Waals heterostructures through first-principles calculations. The most stable stacking configuration of MnPSe 3 /CrBr 3 heterostructures is found to have an indirect type-II band structure. Biaxial tensile strain is employed to tailor the spin–valley properties of the heterostructures in terms of the momentum, energy and spin components of the valleys. A novel opposite spin splitting evolution appears at the K and K′ valleys of the top valance band (TVB) with increasing tensile strain. A change from an indirect to a direct band gap is found at 7% tensile strain. A maximum spin splitting of 34.7 meV at the K′ valley is produced simultaneously with valley polarization under a tensile strain of 10%. The spin components distributed at the TVB are found to be controlled by strain-related competition between direct exchange interaction and indirect superexchange ...

中文翻译：

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二维MnPSe 3 / CrBr 3 van der Waals异质结构中自旋-谷分裂的调制

我们通过第一性原理计算对MnPSe 3 / CrBr 3二维（2D）范德华异质结构进行了系统的研究。发现MnPSe 3 / CrBr 3异质结构最稳定的堆叠构型具有间接的II型能带结构。利用双轴拉伸应变根据谷的动量，能量和自旋分量来调整异质结构的自旋谷特性。随着拉伸应变的增加，一种新的相反的自旋分裂演化出现在最高价带（TVB）的K和K'谷处。在7％的拉伸应变下发现了从间接带隙到直接带隙的变化。在10％的拉伸应变下，在谷底极化的同时，产生了K'谷处最大自旋分裂34.7 meV。