论文标题
扭曲过渡金属二甲藻元化杂化剂中层中耦合的角度依赖性
Angle-dependence of interlayer coupling in twisted transition metal dichalcogenide heterobilayers
论文作者
论文摘要
我们通过第一原理的计算揭示了扭曲的MOS2/MOTE2 HETEROBILAYER中的层间结合随着扭曲角的增加而减小，这是由于层间重叠度的增加，几何量描述了层间层面效应。发现结合能是扭曲角的高斯样函数。也可以相应地定义对旋转的阻力，即与层间滑动屏障的类似物。与MOS2同型均匀的情况形成鲜明对比，此处的能带隙会随着扭曲角度的增加而减小。我们发现从MOTE2到MOS2的显着层间电荷转移，它扩大了频带隙，但是这种电荷转移会以更大的扭曲和层间重叠度弱。我们的发现为van der waals异质结构的跨二文字和实践指导提供了扎实的基础。
We reveal by first-principles calculations that the interlayer binding in a twisted MoS2/MoTe2 heterobilayer decreases with increasing twist angle, due to the increase of the interlayer overlapping degree, a geometric quantity describing well the interlayer steric effect. The binding energy is found to be a Gaussian-like function of twist angle. The resistance to rotation, an analogue to the interlayer sliding barrier, can also be defined accordingly. In sharp contrast to the case of MoS2 homobilayer, here the energy band gap reduces with increasing twist angle. We find a remarkable interlayer charge transfer from MoTe2 to MoS2 which enlarges the band gap, but this charge transfer weakens with greater twisting and interlayer overlapping degree. Our discovery provides a solid basis in twistronics and practical instruction in band structure engineering of van der Waals heterostructures.
