Self-consistent layer-projected scissors operator for band structures of two-dimensional van der Waals materials with large unit cells

The authors present here a fast and accurate method to compute quasiparticle band structures of van der Waals heterostructures. A self-consistent layer-projected scissors (LAPS) operator corrects intralayer and interlayer self-energy effects, capturing charge redistribution and hybridization while avoiding supercell artifacts. The method achieves excellent agreement with state-of-the-art many-body calculations at a fraction of the cost, enabling realistic simulations of multilayer systems and moir\'e heterostructures with tens of thousands of atoms. Applications to MoS${}_{2}$ films, MoS${}_{2}$/WS${}_{2}$ bilayers, and MoSe${}_{2}$/WS${}_{2}$ moir\'e structures showcase its predictive power for complex 2D materials.

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Publication Details

Journal
Physical review. B./Physical review. B
Published
2025-08-25
DOI
https://doi.org/10.1103/2y5s-qcw9
Citations
1
Primary Topic
2D Materials and Applications
Type
article
Field-Weighted Citation Impact
0.52

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article

Self-consistent layer-projected scissors operator for band structures of two-dimensional van der Waals materials with large unit cells

Mikael Kuisma, Dario A. Leon, Kristian Berland, Mark Kamper Svendsen et al.
1 citations
Physical review. B./Physical review. B
2D Materials and Applications
0.52
article

Self-consistent layer-projected scissors operator for band structures of two-dimensional van der Waals materials with large unit cells

Mikael Kuisma, Dario A. Leon, Kristian Berland, Mark Kamper Svendsen, Stefano Americo, Mikkel Ohm Sauer, Kristian S. Thygesen, Jens Jørgen Mortensen, Jakob K. Svaneborg
article en
1 citations

Abstract

The authors present here a fast and accurate method to compute quasiparticle band structures of van der Waals heterostructures. A self-consistent layer-projected scissors (LAPS) operator corrects intralayer and interlayer self-energy effects, capturing charge redistribution and hybridization while avoiding supercell artifacts. The method achieves excellent agreement with state-of-the-art many-body calculations at a fraction of the cost, enabling realistic simulations of multilayer systems and moir\'e heterostructures with tens of thousands of atoms. Applications to MoS${}_{2}$ films, MoS${}_{2}$/WS${}_{2}$ bilayers, and MoSe${}_{2}$/WS${}_{2}$ moir\'e structures showcase its predictive power for complex 2D materials.

Physical review. B./Physical review. BVol. 112(11)
University of Copenhagen (DK), National Research Council (RO), Norwegian University of Life Sciences (NO), Technical University of Denmark (DK)
Novo Nordisk, Norges Forskningsråd, Novo Nordisk Fonden
Openalex Percentile: Top 32%
2D Materials and Applications
0.52
DOIOpen Access PDFOpenAlex
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Self-consistent layer-projected scissors operator for band structures of two-dimensional van der Waals materials with large unit cells — Mikael Kuisma, Dario A. Leon, et al. · Physical review. B./Physical review. B (2025) | TGRS Research Map | TGRS