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.