Verimli fotokatalitik su ayırma için iki-boyutlu janus GePAs tek katmanlısı

The sun is considered an inexhaustible natural energy resource compared to fossil fuels. Regarding the limited amount of fuels such as coal and petroleum and their effect on nature, any application that has the ability to harvest the sunlight and produce energy becomes extremely important. One of the potential mechanisms that can remedy the energy demand in the future is photocatalysis, and two-dimensional (2D) materials with suitable electronic and optical properties offer new possibilities for photocatalytic applications. Although various 2D materials have hitherto been specified as adequate candidates, materials with high photocatalytic efficiency for water splitting are still minimal. In this regard, a novel 2D Janus GePAs monolayer is predicted and its capability for photocatalytic water splitting is examined by performing first-principles density functional theory. The GePAs monolayer is shown to possess robust dynamic and thermal stability. The direct electronic band gap in the visible region and band edge positions of the strain-free and strained monolayers are revealed to be convenient for redox reactions in wide pH ranges. The low recombination probability of charge carriers ensured by high and anisotropic carrier mobility enhances the material's photocatalytic potential. Optical response calculations, including many-body interactions, exhibit significant optical absorption capacity in the UV–visible range. Furthermore, ultra-low exciton binding energy facilitates dissociation into free electrons and holes, promoting photocatalytic reactions. Our study suggests GePAs monolayer is an ideal and remarkably promising material to be utilized in visible-light-driven photocatalytic applications.