Type-II Band Alignment and Tunable Optical Absorption in MoSSe/InS van der Waals Heterostructure

X B Yuan; Y H Guo; J L Wang; G C Hu; J F Ren; X W Zhao

doi:10.3389/fchem.2022.861838

Type-II Band Alignment and Tunable Optical Absorption in MoSSe/InS van der Waals Heterostructure

Front Chem. 2022 Feb 22:10:861838. doi: 10.3389/fchem.2022.861838. eCollection 2022.

Authors

X B Yuan¹, Y H Guo¹, J L Wang¹, G C Hu¹, J F Ren^{1

2}, X W Zhao¹

Affiliations

¹ School of Physics and Electronics, Shandong Normal University, Jinan, China.
² Shandong Provincial Engineering and Technical Center of Light Manipulations and Institute of Materials and Clean Energy, Shandong Normal University, Jinan, China.

Abstract

In this work, we study the electronic structure, the effective mass, and the optical properties of the MoSSe/InS van der Waals heterostructures (vdWHs) by first-principles calculations. The results indicate that the MoSSe/InS vdWH is an indirect band gap semiconductor and has type-Ⅱ band alignment in which the electrons and holes located at the InS and the MoSSe side, respectively. The band edge position, the band gap and the optical absorption of the MoSSe/InS vdWH can be tuned when biaxial strains are applied. In addition, compared with MoSSe and InS monolayers, the optical absorption of the MoSSe/InS vdWH is improved both in the visible and the ultraviolet regions. These findings indicate that the MoSSe/InS vdWHs have potential applications in optoelectronic devices.

Keywords: band edge position; biaxial strain; first principles calculations; optical absorption; van der waals heterostructure.