The stability, electronic and optical properties of nonmetal doped g-GaN: A first-principles calculation

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Doping is an effective strategy to modulate the electronic performance of materials by forming new chemical bonds and relaxing the neighboring bonds, which may change catalytic performance of materials. Herein, we demonstrate the effects of a series of nonmetal (NM) dopants on the electronic properties and photocatalytic activity of g-GaN monolayer using first-principle calculations. NM dopants prefer to substitute N atom under Ga-rich condition. C, O and F doped specimens are highly stable under both Ga-rich and N-rich conditions. NM dopants induce the generation of impurity levels, contributing to reduce the electronic transition energies. S, Se and Te doped specimens increase by about 11, 8 and 4 times for absorption intensity in the region of visible light, respectively. Remarkably, S, Cl, Se, Br, Te and I dopants can effectively decrease the recombination rate of photogenerated electrons and holes of the g-GaN in photocatalytic reaction. H, B, C Si, P and As doped system can induce more active sites. Remarkably, halogen dopants could increase the both redox and reduction ability of g-GaN monolayer. Thus, NM dopants can effectively tune redox potential of g-GaN monolayer and improve its photocatalytic performance.