Screening in 2D: GW calculations for surfaces and thin films using the repeated-slab approach

Abstract

In the context of photoelectron spectroscopy, the $GW$ approach has developed into the method of choice for computing excitation spectra of weakly correlated bulk systems and their surfaces. To employ the established computational schemes that have been developed for three-dimensional crystals, two-dimensional systems are typically treated in the repeated-slab approach. In this work we critically examine this approach and identify three important aspects for which the treatment of long-range screening in two dimensions differs from the bulk: (1) anisotropy of the macroscopic screening (2) $\mathbf{k}$-point sampling parallel to the surface (3) periodic repetition and slab-slab interaction. For prototypical semiconductor (silicon) and ionic (NaCl) thin films we quantify the individual contributions of points (1) to (3) and develop robust and efficient correction schemes derived from the classic theory of dielectric screening.

11 pages, 10 figures, PRB accepted

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• Quasiparticle GW calculations for solids, molecules and 2D materials
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• Efficient many-body calculations of 2D materials using exact limits for the screened potential: Band gaps of MoS${}_2$, hBN, and phosphorene
• Wannier Function Approach to Realistic Coulomb Interactions in Layered Materials and Heterostructures
• Exciton complexes in low dimensional transition metal dichalcogenides
• Low-scaling $GW$ with benchmark accuracy and application to phosphorene nanosheets
• Large scale GW-BSE calculations with N3 scaling: excitonic effects in dye sensitised solar cells
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• Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials
• Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere
• Understanding High-Field Electron Transport Properties of Monolayer Transition Metal Dichalcogenides and Strain Effects
• Strain and screening: Optical properties of a small-diameter carbon nanotube from first principles
• Using $G_0{W}_0$ Level Alignment to Identify Catechol's Structure on TiO${}_2$(110)
• Analytic model of effective screened Coulomb interactions in a multilayer system
• Exact long-range dielectric screening and interatomic force constants in quasi-2D crystals
• Combined sub-sampling and analytical integration for efficient large-scale $GW$ calculations for 2D systems