Substrate screening approach for quasiparticle energies of two-dimensional interfaces with lattice mismatch

TL;DR

This paper introduces a novel interpolation technique for substrate screening in 2D material interfaces, enabling accurate quasiparticle energy calculations even with lattice mismatch, surpassing previous methods' limitations.

Contribution

The authors developed an efficient interpolation method for dielectric matrices, allowing accurate quasiparticle energy calculations for arbitrarily mismatched 2D interfaces.

Findings

Interpolation method achieves high accuracy for mismatched interfaces.

Compared approximate methods with explicit calculations, validating their effectiveness.

Enables practical calculations for diverse 2D heterostructures.

Abstract

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.