Tunable Hydrogen Evolution Reaction Property of Janus SWSe Monolayer Using Defect and Strain Engineering

Janus-structured transition metal dichalcogenides (TMDs) demonstrate remarkable electronic, optical, and catalytic characteristics owing to their distinctive asymmetric configurations. In this study, we comprehensively analyze the stability of Janus SWSe containing common vacancy defects through first-principles calculations. The findings indicate that the Gibbs free energy for the hydrogen evolution reaction (HER) is notably decreased to around 0.5 eV, which is lower compared with both pristine SWSe and traditional MoS₂ monolayers. Importantly, the introduction of external strain further improves the HER efficiency of defect-modified Janus SWSe. This enhancement is linked to the adaptive relaxation of localized strain by unsaturated bonds in the defect area, leading to unique adjustable patterns. Our results clarify the fundamental mechanism driving the improved HER performance of SWSe via strain modulation, offering theoretical insights for designing effective HER catalysts using defective Janus TMDs.