论文标题
对扭曲Inse双层的原子和电子结构的初始研究
Ab initio study on the atomic and electronic structures of twisted InSe bilayer
论文作者
论文摘要
通过大规模密度函数理论研究了扭曲的INSE双层的电子特性。光谱函数展开表明，可以用不同的堆叠构型的对齐的Inse BiLayer的带状结构的组合来描述扭曲系统的电子结构，从而实现了带隙的预测和孔的有效质量。扭曲的Inse双层中的孔的有效质量显示出主要受层间距离的影响。因此，基于Ruiz-Tijerina等人最近开发的模型，计算了内层和层间激子结合能。我们对三层异质结构INSE/HBN/INSE进行类似的分析：其电子结构被证明是通过两个INSE单层的带结构的叠加来很好地描述的，并通过HBN层耦合了很小的耦合。
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination of features of the bandstructures of the aligned InSe bilayer with different stacking configurations, enabling predictions of the band gap and the effective mass for holes. The effective mass for holes in the twisted InSe bilayer is shown to be influenced primarily by the interlayer distance. The intralayer and interlayer exciton binding energies are thus calculated based on a model recently developed by Ruiz-Tijerina et al. We apply similar analysis to the trilayer heterostructure InSe/hBN/InSe: its electronic structure is shown to be well-described by the superposition of band structures of two InSe monolayers with a small coupling through the hBN layer.
