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-

SUBMITTER: Zhao Y 

PROVIDER: S-EPMC5719077 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature