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

Abstract

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 and photocatalytic properties of nonmetal (H, B, C, Si, N, P, As, O, S, Te, F, Cl, Br and I) doped monolayer MoSe2 were investigated by first principle calculations. The binding energy indicates that nonmetal doped MoSe2 are energetically favorable compared to Se vacancies, except B- and C-doped. We have found that nonmetal dopants with an even number of valence electrons doped MoSe2 have p-type conductivity. On the contrary, nonmetal dopants with an odd number of valence electrons doped MoSe2 have p-type or n-type conductivity; and they have better photocatalytic performance.