论文标题
$ MOS_2 $边缘的一维电子不稳定性
One-dimensional electronic instabilities at the edges of $MoS_2$
论文作者
论文摘要
一维金属状态出现在半导体的二维过渡金属二氨基核化合物（TMDC）的锯齿形边缘，这是由于这些材料的固有电化极化而产生的，对于D $ _ {3H} $对称是一种拓扑的不可拓化。这些1D状态容易受到沿边缘周期三倍的电子和结构扰动的影响。在本文中，我们使用First-Principles密度功能理论计算研究了{\ ms}的锯齿形边缘处的旋转密度波（SDW）和电荷密度波（CDW）。根据边缘的详细结构和终止，我们观察到SDW/CDWS或纯CDW以及结构扭曲的组合。在所有情况下，驱动力是边缘的带隙的打开。分析应为所有基本结构与$ MOS_2 $相同的VI TMDC进行。
The one-dimensional metallic states that appear at the zigzag edges of semiconducting two-dimensional transition metal di-chalcogenides (TMDCs) result from the intrinsic electric polarization in these materials, which for D$_{3h}$ symmetry is a topological invariant. These 1D states are susceptible to electronic and structural perturbations that triple the period along the edge. In this paper we study possible spin density waves (SDWs) and charge-density waves (CDWs) at the zigzag edges of {\MS}, using first-principles density functional theory calculations. Depending on the detailed structures and termination of the edges, we observe either combined SDW/CDWs or pure CDWs, along with structural distortions. In all cases the driving force is the opening of a band gap at the edge. The analysis should hold for all group VI TMDCs with the same basic structure as $MoS_2$.
