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Adsorption sites and electronic structure of benzene, naphthalene, and anthracene on a MoS2 monolayer

Jan-Phillip Topmöller*, Thorsten Deilmann, and Michael Rohlfing

  • *Contact author: j.topmoeller@uni-muenster.de
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Phys. Rev. B 114, 115301 – Published 3 August, 2026

DOI: https://doi.org/10.1103/xtdg-wzwk

Abstract

We investigate the adsorption geometry, binding energetics, and electronic structure of the polycyclic aromatic hydrocarbons benzene, naphthalene, and anthracene on a monolayer of MoS2 using first-principles calculations. Structural relaxations are performed within density functional theory (DFT) including corrections for van der Waals interactions. Quasiparticle electronic structures are subsequently obtained using many-body perturbation theory employing the GW approximation. All three molecules preferentially adsorb flat above sulfur sites of the MoS2 surface and form type-I heterojunctions with MoS2. Only anthracene exhibits weak hybridization with the MoS2 valence band maximum (VBM) and VBM-1, leading to a slight reduction of the MoS2 valence band splitting. The HOMO-LUMO (highest occupied molecular orbital, lowest unoccupied molecular orbital) gaps of the molecules are substantially reduced by the dielectric screening of the MoS2 substrate. These results highlight the asymmetric role of screening and hybridization in MoS2-organic hybrid systems and provide insight into band alignment and electronic structure engineering for molecularly functionalized two-dimensional semiconductors.

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Phys. Rev. B 114, 115301– Published 3 August, 2026
  • Received 24 February 2026
  • Revised 29 May 2026
  • Accepted 7 July 2026
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