Comprehensive investigation of electronic and optical features in two-dimensional MoS2/WS2-SnO2 van der Waals heterostructures

First-principles calculations have been employed here to investigate the optical and electrical properties of experimentally synthesized Mo(W)S2-SnO2 vdW heterostructures [J. Phys. Chem. C 2020, 124, 1, 647–652, Chem. Phys. 2019, 525, 110398]. Rigorous dynamical stability assessments confirm structural robustness, evident in phonon dispersion and AIMD simulations at 500 K. The interfacial binding energy values reflect the stability of our simulated heterostructures. With intrinsic type-II band alignment and direct band gaps of 1.21[Formula: see text]eV (MoS2-SnO[Formula: see text] and 1.003[Formula: see text]eV (WS2-SnO[Formula: see text], these heterostructures emerge as promising candidates for high-efficiency optical devices. Higher static dielectric constants in comparison with numerous heterostructures signify low charge carrier recombination rates, enhancing practical appeal. Optical analyses reveal substantial visible and ultraviolet (UV) spectrum absorption, while MoS2-SnO2 and WS2-SnO2 heterostructures exhibit photoelectric conversion efficiencies of 15.08% and 13.65%. A thorough examination of optical characteristics provides a comprehensive understanding of positioning Mo(W)S2-SnO2 vdW heterostructures for advanced optoelectronic devices.