论文标题
锂插入MOS $ _2 $双层及其对Moiré平面乐队的影响
Lithium intercalation in MoS$_2$ bilayers and implications for moiré flat bands
论文作者
论文摘要
2D材料层之间锂原子的插入可以改变其原子和电子结构。我们通过第一原理计算，基于Wannier转换的紧密结合参数化，研究过渡金属二进制金属元素元素$ _2 $的扭曲双层中LI插入的影响，并通过有效的连续体模型对Moiré带结构进行分析。 LI在MOS $ _2 $之间的不同插入位点的能量稳定性根据局部协调类型和垂直对齐的MO原子的数量进行了分类，这表明LI原子将在MoiréSuperlattice的某些区域聚集。 Li原子的接近性对硫原子之间的层间相互作用具有巨大的影响，加深了Moiré电位井，并在能量谱中更好地分离了平坦带。这些结果表明，使用化学插入作为控制2D半导体中Moiré平板物理的有用方法。
Intercalation of lithium atoms between layers of 2D materials can alter their atomic and electronic structure. We investigate effects of Li intercalation in twisted bilayers of the transition metal dichalcogenide MoS$_2$ through first-principles calculations, tight-binding parameterization based on the Wannier transformation, and analysis of moiré band structures through an effective continuum model. The energetic stability of different intercalation sites for Li between layers of MoS$_2$ are classified according to the local coordination type and the number of vertically aligned Mo atoms, suggesting that the Li atoms will cluster in certain regions of the moiré superlattice. The proximity of a Li atom has a dramatic influence on the interlayer interaction between sulfur atoms, deepening the moiré potential well and leading to better isolation of the flat bands in the energy spectrum. These results point to the usefulness for the use of chemical intercalation as a powerful means for controlling moiré flat-band physics in 2D semiconductors.
