First-principles study of nonmetal doped monolayer MoSe2 for tunable electronic and photocatalytic properties.

摘要: Recently, two dimensional transition metal dichalcogenides become popular research topics because of their unique crystal and electronic structure. In this work, the geometrical structure, electronic, electrical transport, redox potentials photocatalytic properties nonmetal (H, B, C, Si, N, P, As, O, S, Te, F, Cl, Br I) doped monolayer MoSe2 were investigated by first principle calculations. The binding energy indicates that are energetically favorable compared to Se vacancies, except B- C-doped. We have found dopants with an even number valence electrons p-type conductivity. On contrary, odd or n-type conductivity; they better performance.