Density functional theory-based quantum-computational analysis on the strain-assisted phononic, electronic, photocatalytic properties and thermoelectric performance of monolayer Janus SnSSe

Proposal of hydrogen production as an alternative energy source via water dissociation is one of the possible ways forward to cope with the challenge of continuous decline of conventional energy sources and its environmental hazards. Besides, in this regard, low-cost photocatalyst with improved energy efficiency is highly desirable. On the other hand, materials with pronounced thermoelectric performance are promising candidates for thermoelectric source of alternative energy applications. Hereby, we report on the strain-assisted calculated phononic and electronic properties, thermoelectric performance and photocatalytic capacity of monolayer transition-metal dichalcogenide (TMDC) SnSSe. For the first-principles quantum computations based on density functional theory, we employed PBE (Perdew–Burke–Ernzerhof) exchange correlation functional. To account for the interatomic van der Waals Forces and empirical dispersion correction, we used the method of Grimme DFT-D2. As strain is one of the most suitable techniques on tuning the chemical and physical performance of materials for promising renewable energy demands, hereby, we present a theoretical proposal on the strain-assisted tuning on the electronic properties and photocatalytic performance of monolayer SnSSe TMDC. Besides, we confirm the stability of the material with and without strain through quantum calculations of phononic spectrum. Moreover, to predict on the thermoelectric performance of the materials, we report on the calculated temperature-dependent Seebeck effect, power factor, electrical and thermal conductivity, and figure of merit. The suitability of oxidation regarding the photocatalytic performance of the materials based on valence and conduction energy band edge potentials is guaranteed at pH = 0.