First-principles study of SiO 2 / MoS 2 and SiO 2 / WS 2 interfaces: A comparative analysis of surface terminations, van der Waals corrections, and functionals
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43580_2025_Article_1287.pdf
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Author(s)
Fotopoulos, Vasileios
Siebenhofer, Matthäus
Huang, Mantao
Xu, Longlong
Yildiz, Bilge
Date Issued
May 19, 2025
Journal
MRS Advances
Publisher
Springer International Publishing
Citation
Fotopoulos, V., Siebenhofer, M., Huang, M. et al. First-principles study of SiO2/MoS2 and SiO2/WS2 interfaces:
A comparative analysis of surface terminations, van der Waals corrections, and functionals.
Version
Final published version
Abstract
This study presents a first-principles investigation of SiO 2 / MoS 2 and SiO 2 / WS 2 interfaces, examining how surface terminations, van der Waals (vdW) corrections, and functional choices impact structural stability and electronic properties. Using density functional theory with generalized gradient approximation (GGA; PBE, PBEsol, revPBE), meta-GGA (SCAN, r 2 SCAN), and hybrid (PBE0) functionals, we assess the effect of vdW correction schemes (D2, D3, Tkatchenko-Scheffler) on interfacial energetics and separation. The results show that vdW corrections are essential for accurate GGA descriptions, while meta-GGAs yield similar accuracy even without them, enabling efficient modeling of SiO 2 /2D heterostructures. Additionally, SiO 2 surface morphology plays a significant role, with fully saturated interfaces showing lower energy and greater interlayer separations. In both SiO 2 / MoS 2 and SiO 2 / WS 2 systems, band gap predictions using PBE0 closely match the experimental values, underscoring the value of hybrid functionals for accurate electronic structure calculations.
MIT Department
Massachusetts Institute of Technology. Department of Nuclear Science and Engineering
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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DOI of Published Version
https://doi.org/10.1557/s43580-025-01287-8
