Photocatalytic water splitting and charge carrier dynamics of Janus PtSSe/ζ-phosphorene heterostructure.

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 (≈ 10³ cm²V^- 1s^- 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 f

SUBMITTER: Chauhan P 

PROVIDER: S-EPMC11405408 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature