Tuning band alignment and optical properties of 2D van der Waals heterostructure via ferroelectric polarization switching

Article

Wijethunge, Dimuthu, Zhang, Lei, Tang, Cheng and Du, Aijun. 2020. "Tuning band alignment and optical properties of 2D van der Waals heterostructure via ferroelectric polarization switching." Frontiers of Physics. 15. https://doi.org/10.1007/s11467-020-0987-z

Article Title	Tuning band alignment and optical properties of 2D van der Waals heterostructure via ferroelectric polarization switching
ERA Journal ID	200534
Article Category	Article
Authors	Wijethunge, Dimuthu, Zhang, Lei, Tang, Cheng and Du, Aijun
Journal Title	Frontiers of Physics
Journal Citation	15
Article Number	63504
Number of Pages	7
Year	2020
Publisher	Springer
	Higher Education Press / Gaodeng Jiaoyu Chubanshe
Place of Publication	China
ISSN	2095-0462
	2095-0470
Digital Object Identifier (DOI)	https://doi.org/10.1007/s11467-020-0987-z
Web Address (URL)	https://link.springer.com/article/10.1007/s11467-020-0987-z
Abstract	Favourable band alignment and excellent visible light response are vital for photochemical water splitting. In this work, we have theoretically investigated how ferroelectric polarization and its reversibility in direction can be utilized to modulate the band alignment and optical absorption properties. For this objective, 2D van der Waals heterostructures (HTSs) are constructed by interfacing monolayer MoS2 with ferroelectric In2Se3. We find the switch of polarization direction has dramatically changed the band alignment, thus facilitating different type of reactions. In In2Se3/MoS2/In2Se3 heterostructures, one polarization direction supports hydrogen evolution reaction and another polarization direction can favour oxygen evolution reaction. These can be used to create tuneable photocatalyst materials where water reduction reactions can be selectively controlled by polarization switching. The modulation of band alignment is attributed to the shift of reaction potential caused by spontaneous polarization. Additionally, the formed type-II van der Waals HTSs also significantly improve charge separation and enhance the optical absorption in the visible and infrared regions. Our results pave a way in the design of van der Waals HTSs for water splitting using ferroelectric materials.
Keywords	photocatalyst; ferroelectric; MoS2; In2Se3; heterostructures; water splitting; 2D materials
Contains Sensitive Content	Does not contain sensitive content
ANZSRC Field of Research 2020	401807. Nanomaterials
Public Notes	The accessible file is the accepted version of the paper. Please refer to the URL for the published version.
Byline Affiliations	Queensland University of Technology

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