Issue 48, 2022, Issue in Progress

Electronic structure of strain-tunable Janus WSSe–ZnO heterostructures from first-principles

Abstract

The electronic structure of semiconducting 2D materials such as monolayer transition metal dichalcogenides (TMDs) are known to be tunable via environment and external fields, and van der Waals (vdW) heterostructures consisting of stacks of distinct types of 2D materials offer the possibility to further tune and optimize the electronic properties of 2D materials. In this work, we use density functional theory (DFT) calculations to calculate the structure and electronic properties of a vdW heterostructure of Janus monolayer WSSe with monolayer ZnO, both of which possess out of plane dipole moments. The effects of alignment, biaxial and uniaxial strain, orientation, and electric field on dipole moments and band edge energies of this heterostructure are calculated and examined. We find that the out of plane dipole moment of the ZnO monolayer is highly sensitive to strain, leading to the broad tunability of the heterostructure band edge energies over a range of experimentally-relevant strains. The use of strain-tunable 2D materials to control band offsets and alignment is a general strategy applicable to other vdW heterostructures, one that may be advantageous in the context of clean energy applications, including photocatalytic applications, and beyond.

Graphical abstract: Electronic structure of strain-tunable Janus WSSe–ZnO heterostructures from first-principles

Article information

Article type
Paper
Submitted
02 Sep 2022
Accepted
25 Oct 2022
First published
01 Nov 2022
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2022,12, 31303-31316

Electronic structure of strain-tunable Janus WSSe–ZnO heterostructures from first-principles

E. A. Peterson, T. T. Debela, G. M. Gomoro, J. B. Neaton and G. A. Asres, RSC Adv., 2022, 12, 31303 DOI: 10.1039/D2RA05533C

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