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

Yafei Zhao,Wei Wang,Liang He,Can Li

doi:10.1038/s41598-017-17423-w

Yafei Zhao, Wei Wang + Show 2 more

Open Access

PDF Available

https://doi.org/10.1038/s41598-017-17423-w

Copy DOI

Export

Save

Cite

Abstract
Highlights/Summary
Full-Text PDF
Similar Papers

Abstract

Listen

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.

Highlights

Transition metal dichalcogenides (TMDCs) have unique structural and electronic properties
We provide a comprehensive investigation on the geometrical structure, binding energy, electronic, optical and photocatalytic properties of substitutionally doped monolayer MoSe2 with a series of NM atoms, such as H, B, C, Si, N, P, As, O, S, Te, F, Cl, Br and I, by employing first-principle calculations
The valence band maximum (VBM) and conduction band minimum (CBM) position are calculated relative to vacuum level[42,43], see Fig. 6 and Table 1, the oxidation potential of the photogenerated h+ is enhanced by 0.44~0.64 eV, while the reduction potential of photogenerated e− is reduces by 0.52~0.69 eV in the NM dopants with odd number of valence electrons (IA, IIIA, VA and VIIA) doped monolayer MoSe2

Summary

Introduction

Transition metal dichalcogenides (TMDCs) have unique structural and electronic properties. We provide a comprehensive investigation on the geometrical structure, binding energy, electronic, optical and photocatalytic properties of substitutionally doped monolayer MoSe2 with a series of NM atoms, such as H, B, C, Si, N, P, As, O, S, Te, F, Cl, Br and I, by employing first-principle calculations.

Results

Conclusion