Abstract
On the basis of first-principles calculations and non-adiabatic molecular dynamics (NAMD) simulations, we explore the photocatalytic water splitting properties of PtSSe/ζ-Phosphorene heterostructure. This heterostructure possess semiconducting nature with high carrier mobility (≈ 10(3) cm(2)V(- 1)s(- 1)). The calculated high value of electron-hole recombination rate as compared to electron transfer rate and hole transfer rate, establish the Type-II mechanism more favorable for PtSSe/ζ-Phosphorene heterostructure. Further, the calculated value of solar-to-hydrogen (STH) conversion efficiency of PtSSe/ζ-Phosphorene exceeds to 10%, which makes it the potential candidate for commercial production of hydrogen for industrial use. STH conversion efficiency is further tunable on rotating one monolayer over other with specific angles in the heterostructure. Our study demonstrates PtSSe/ζ-Phosphorene heterostructure to be efficient Type II-scheme photocatalyst for water splitting.