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

Yafei Zhao; Wei Wang; Can Li; Liang He

doi:10.1038/s41598-017-17423-w

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

Sci Rep. 2017 Dec 6;7(1):17088. doi: 10.1038/s41598-017-17423-w.

Authors

Yafei Zhao¹, Wei Wang¹, Can Li², Liang He³

Affiliations

¹ National Laboratory of Solid State Microstructures, School of Electronic Science and Engineering and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing, 210093, China.
² Center for Coordination Bond Engineering, College of Materials Science and Engineering, China Jiliang University, Hangzhou, 310018, China.
³ National Laboratory of Solid State Microstructures, School of Electronic Science and Engineering and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing, 210093, China. heliang@nju.edu.cn.

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.

Publication types

Research Support, Non-U.S. Gov't