First-principles insights into WS2/4H-SiC heterostructure

This work investigates the structural and electronic characteristics of the WS 2 /4H-SiC heterostructure through first-principles calculations using density functional theory (DFT). To obtain reliable bandgap values, the hybrid HSE06 functional along with norm-conserving pseudopotentials was employed. The computational setup included a plane-wave cutoff energy of 500 eV and a 5 × 5 × 1 Monkhorst-Pack k-point grid for Brillouin zone (BZ) integration. Full structural relaxation yielded lattice constants of a = b = 3.065 Å and c = 22.99 Å, with interaxial angles α = β = 90° and γ = 120°, confirming a stable layered hexagonal configuration. The electronic band structure displays an indirect gap of ∼40.2 meV, indicative of semi-metallic behavior. The projected density of states (PDOS) reveals the orbital hybridization between WS 2 and SiC, particularly near the Fermi level. Therefore, the WS 2 /4H-SiC interface demonstrates strong electronic interaction, making it a viable material platform for next-generation nanoelectronics and high-performance power devices. • DFT-HSE06 reveals stable WS 2 /4H-SiC heterostructure with hexagonal symmetry. • Semi-metallic behavior observed with a small indirect bandgap (∼40 meV). • Strong orbital hybridization enhances interlayer electronic interactions. • Favorable charge transport supports next-gen power and optoelectronics. • Promising platform for high breakdown voltage and thermal stability devices.