论文标题
与格子不匹配的二维接口的准粒子能量的底物筛选方法
Substrate screening approach for quasiparticle energies of two-dimensional interfaces with lattice mismatch
论文作者
论文摘要
二维（2D）材料是通过形成界面的出色物理和新兴应用的出色平台。为了有效考虑2D材料的准粒子能量中的底物筛选，先前已经提出了几种理论方法，但仅适用于具有某些整数比例的两个系统晶格常数的接口。在这项工作中，我们通过分析表明了底物介电矩阵不同近似方法之间的等效性和区别。我们通过应用它们来计算六边形氮化硼界面系统（杂音和双层）的准粒子能量来评估这些方法的准确性，并与显式界面计算进行了比较。最重要的是，我们为介电矩阵开发了一种有效，准确的插值技术，该技术使准匹配不匹配的接口成为可能，这对于实际应用而言非常重要。
Two-dimensional (2D) materials are outstanding platforms for exotic physics and emerging applications by forming interfaces. In order to efficiently take into account the substrate screening in the quasiparticle energies of 2D materials, several theoretical methods have been proposed previously, but only applicable to interfaces of two systems' lattice constants with certain integer proportion. In this work, we analytically showed the equivalence and distinction among different approximate methods for substrate dielectric matrices. We evaluated the accuracy of these methods, by applying them to calculate quasi-particle energies of hexagonal boron nitride interface systems (heterojunctions and bilayers), and compared with explicit interface calculations. Most importantly, we developed an efficient and accurate interpolation technique for dielectric matrices that made quasiparticle energy calculations possible for arbitrarily mismatched interfaces, which is extremely important for practical applications.
