First-principles study of $$\hbox {SiO}_2$$/$$\hbox {MoS}_2$$ and $$\hbox {SiO}_2$$/$$\hbox {WS}_2$$ interfaces: A comparative analysis of surface terminations, van der Waals corrections, and functionals
Year: 2025
Type: article
Abstract: This study presents a first-principles investigation of $$\hbox {SiO}_2$$ SiO 2 / $$\hbox {MoS}_2$$ MoS 2 and $$\hbox {SiO}_2$$ SiO 2 / $$\hbox {WS}_2$$ 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, $$\hbox {r}^2$$ 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 $$\hbox {SiO}_2$$ SiO 2 /2D heterostructures. Additionally, $$\hbox {SiO}_2$$ SiO 2 surface morphology plays a significant role, with fully saturated interfaces showing lower energy and greater interlayer separations. In both $$\hbox {SiO}_2$$ SiO 2 / $$\hbox {MoS}_2$$ MoS 2 and $$\hbox {SiO}_2$$ SiO 2 / $$\hbox {WS}_2$$ WS 2 systems, band gap predictions using PBE0 closely match the experimental values, underscoring the value of hybrid functionals for accurate electronic structure calculations. Graphic Abstract
Source: MRS Advances
Authors: Vasileios Fotopoulos, Matthäus Siebenhofer, Mantao Huang, Longlong Xu, Bilge Yildiz
Institution: Massachusetts Institute of Technology
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,390
Awards: G4056718665, G6043398465
OpenAlex ID: W4410489576