论文标题
二维材料和范德华异质的近场静电效应的分析理论
Analytical Theory of Near-Field Electrostatic Effects in Two-Dimensional Materials and van der Waals Heterojunctions
论文作者
论文摘要
我们得出并验证二维（2D）材料附近（> =3Å）中近场静电效应的定量分析模型。在求解2D材料电子密度的接近平面点电荷ANSATZ的泊松方程时，我们的公式定量捕获了平面外衰减和密度功能理论（DFT）计算电位的平面调制。我们提供了一种快速构建电子密度ANSATZ的方法，并将其应用于六角形单层（BN，Aln，Gan）和单钙化剂（GES，GESE，GEE，GETE，SNS，SNS，SNSE，SNSE，SNSE，SNES，SNTE，PBS，PBS，PBSE，PBTE）及其弯曲和弯曲和静脉和极性扭曲。我们演示了如何直接应用模型以预测在扭曲的超晶格中产生的材料/角度特异性摩尔电势，其周期性超出了DFT计算的周期性。
We derive and validate a quantitative analytical model of the near-field electrostatic effects in the vicinity (>=3Å) of two-dimensional (2D) materials. In solving the Poisson equation of a near-planar point charge ansatz for the electronic density of a 2D material, our formula quantitatively captures the out-of-plane decay and the in-plane modulation of density functional theory (DFT)-calculated potentials. We provide a method for quickly constructing the electronic density ansatz, and apply it to the case of hexagonal monolayers (BN, AlN, GaN) and monochalcogenides (GeS, GeSe, GeTe, SnS, SnSe, SnTe, PbS, PbSe, PbTe) and their flexural and polar distortions. We demonstrate how our model can be straightforwardly applied to predict material-/angle-specific moiré potentials arising in twisted superlattices with periodicities beyond the reach of DFT calculations.
