Studies of electronic properties related to photocatalytic water splitting of two-dimensional Janus MoSX (X = S, Se, Te) by first-principle simulations

Inspired by the unique features of Janus materials, herein, we mainly focus on exploring the Janus MoSX (X = S, Se, Te) monolayers serving as the potential photocatalysts for water splitting. For symmetrical MoS2 monolayer, the suitable band edge position and appropriate ability of carrier separation as well as transfer render it the candidate for photocatalytic water splitting, while the Janus MoSSe and MoSTe monolayers possess the intrinsic dipole moment with intrinsic electric field that facilitate spatial separation of photo-induced carriers. Befitting band gaps and band edge positions endow MoSSe monolayer as highly efficient photocatalytic overall water splitting, and MoSTe monolayer as the good candidate for oxygen production. Furthermore, the high visible absorption coefficients also promote the potential applications in optoelectronics and water splitting. Our work might provide the guidance for further designing brand novel photocatalytic two-dimensional materials with distinguished optical absorption and high carrier mobilities.