论文标题
过渡金属二甲硅烷基 - 格雷烯范德华的缺陷状态的电荷淬灭
Charge quenching at defect states in transition metal dichalcogenide-graphene van der Waals heterobilayers
论文作者
论文摘要
我们研究了以单原子chalcogen空缺为代表的点状缺陷的动力学特性，WS $ _2 $ - graphene和MOS $ _2 $ - graphene杂片。我们采用了基于AB始于AB，模型的哈密顿量和密度矩阵技术的组合的多学科方法，我们提出了一个最小的相互作用模型，该模型允许计算与人群相关的电子过渡时间以及其他电子空缺相关的电子过渡时间。我们通过主方程方法获得了“粗粒”的半经典动力学，并讨论了虚拟电荷波动在杂质质量分级状态的内部动力学中的潜在作用。详细研究了晶格的对称性与通过自旋轨道相互作用的自由度的自由度之间的相互作用及其对电荷猝灭的影响。
We study the dynamical properties of point-like defects, represented by monoatomic chalcogen vacancies, in WS$_2$-graphene and MoS$_2$-graphene heterobilayers. Employing a multidisciplinary approach based on the combination of ab initio, model Hamiltonian and density matrix techniques, we propose a minimal interacting model that allows for the calculation of electronic transition times associated to population and depopulation of the vacancy by an additional electron. We obtain the "coarse-grained" semiclassical dynamics by means of a master equation approach and discuss the potential role of virtual charge fluctuations in the internal dynamics of impurity quasi-degenerate states. The interplay between the symmetry of the lattice and the spin degree of freedom through the spin-orbit interaction and its impact on charge quenching is studied in detail.
