Two-dimensional Janus PtSSe for photocatalytic water splitting under the visible or infrared light

Abstract

Recently, two-dimensional Janus materials have attracted increasing research interest due to their particular structure and great potential in electronics, optoelectronics and piezoelectronics. Here, we propose 2D Janus PtSSe with compelling photocatalytic properties which were investigated by means of first-principles calculations. 2D Janus PtSSe exhibits high thermal, dynamic and mechanical stability. Most remarkably, single-layer PtSSe exhibits an indirect band gap of 2.19 eV, high absorption coefficients in the visible light region, appropriate band edge positions and strong ability for carrier separation and transfer, thus rendering it a promising candidate for photocatalytic water splitting. Moreover, double-layer PtSSe compounds with different stacking configurations are extraordinary photocatalysts for water splitting even under infrared light, owing to their small band gaps as well as the built-in electrical field. Our results reveal 2D PtSSe with high experimental feasibility as a new platform for the overall water splitting reaction.