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Photocatalytic water splitting is an effective way to obtain renewable cleanenergy. The challenge is to design tunable photocatalyst to meet the needs indifferent environments. At the same time, the oxygen and hydrogen evolutionreactions (OER and HER) on the photocatalyst should be separated, which will beconducive to the separation of products. The electronic, optical andphotocatalytic properties of Janus X2PAs (X = Si, Ge and Sn) monolayers areexplored by first-principles calculation. All the strain-free X2PAs monolayersexhibit excellent photocatalytic properties with suitable band edge positionsstraddling the standard redox potential of water and large visible lightabsorption coefficients (up to 105 cm-1). Interestingly, the intrinsic internalelectric field is favorable for separating photogenerated carriers to differentsurfaces of the monolayer. It contributes to realize the OER and HER separatedon different sides of the monolayer. In particular, the energy band edgepositions of X2PAs monolayers can be well adjusted by biaxial strain. Then itcan effectively modulate photocatalytic reactions, suggesting X2PAs monolayerscan be a piezo-photocatalytic switch between the OER, HER and full-reaction ofredox for water splitting. This investigation not only highlights that thephotocatalyst X2PAs monolayers with the separated OER and HER can beeffectively tuned by the mechanical strain, but also provides a new strategyfor designing highly adaptable and tunable piezo-photocatalysts.

Regulating effect of biaxial strain on electronic, optical and photocatalytic properties in promising X2PAs (X = Si, Ge and Sn) monolayers