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Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional

Arghya Ghosh1, Subrata Jana2,*, Manoar Hossain3, Dimple Rani4, Szymon Śmiga2, and Prasanjit Samal4

  • *Contact author: subrata.niser@gmail.com, subrata.jana@umk.pl
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Phys. Rev. B 112, 045128 – Published 16 July, 2025

DOI: https://doi.org/10.1103/8vvn-k9p3

Abstract

Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their unique screening compared to their bulk counterparts. Additionally, accurate treatment of the dielectric response is crucial for developing and applying screened-exchange dielectric-dependent range-separated hybrid functionals (SE-DD-RSH) for vdW materials. In this work, we introduce a SE-DD-RSH functional to the 2D vdW materials like MoS2, WS2, hBN, black phosphorus (BP), and β−InSe. By accounting for in-plane and out-of-plane dielectric responses, our method achieves accuracy comparable to advanced many-body techniques like G0W0 and BSE@G0W0 at a lower computational cost. We demonstrate improved band gap predictions and optical absorption spectra for both bulk and layered structures, including some heterostructures like MoS2/WS2. This approach offers a practical and precise tool for exploring electronic and optical phenomena in 2D materials, paving the way for efficient computational studies of layered systems.

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Phys. Rev. B 112, 045128– Published 16 July, 2025
  • Received 7 April 2025
  • Accepted 28 May 2025
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