First-principle investigation of TcSe₂ monolayer as an efficient visible light photocatalyst for water splitting hydrogen production

One typical two-dimensional transition metal dichalcogenide (TMDC) called the TcSe₂ monolayer has been predicted to be a potential photocatalyst for water splitting hydrogen production. In this work, we have systematically studied the dynamical stability, optical properties, energy evolution of adsorption, and decomposition of water molecules as well as the hydrogen production process of TcSe₂ monolayer based on density functional theory. The admirable stability of TcSe₂ monolayer in aqueous environment is proved by the ab initio molecular dynamics simulations. We have demonstrated the energy evolution of the adsorption and decomposition of water molecules on the 2D TcSe₂ surface, as well as the hydrogen production process. It is worth noting that the distinguished effective sunlight energy conversion for the TcSe₂ monolayer of 6.17% suggests its potential applications for photocatalysis and optoelectronics.