Photocatalytic hydrogen production from water splitting with N-doped β-Ga2O3 and visible light.

Abstract

Based on the first principles calculations, the feasibility of the photocatalytic hydrogen production from water splitting driven by N-doped β-Ga2O3 in the visible light is investigated. The formation energy and dynamics properties are used to examine the stability of the doped structures. The absolute positions of the band energy edges are obtained and compared to the redox potentials of the hydrogen production reaction. Moreover, we calculate the carrier lifetime and mobility for both electron and hole of all the considered structures. The optical absorption is also calculated for each structure. The results show that the 5.00 at.% N-doped β-Ga2O3 has the satisfactory band energy edges, obvious difference of mobilities between electron and hole, and significant enhancement of absorption in visible light range, indicating it is a promising photocatalytic material to catalyze hydrogen production from water splitting under the irradiation of the visible light.