Winkler, C, Harivyasi, SS orcid.org/0000-0002-2174-5226 and Zojer, E (2018) Controlling the electronic properties of van der Waals heterostructures by applying electrostatic design. 2D Materials, 5 (3). 035019.
Abstract
Van der Waals heterostructures based on the heteroassembly of 2D materials represent a recently developed class of materials with promising properties especially for optoelectronic applications. The alignment of electronic energy bands between consecutive layers of these heterostructures crucially determines their functionality. In the present paper, relying on dispersion-corrected density-functional theory calculations, we present electrostatic design as a promising tool for manipulating this band alignment. The latter is achieved by inserting a layer of aligned polar molecules between consecutive transition-metal dichalcogenide (TMD) sheets. As a consequence, collective electrostatic effects induce a shift of as much as 0.3 eV in the band edges of successive TMD layers. Building on that, the proposed approach can be used to design electronically more complex systems, like quantum cascades or quantum wells, or to change the type of band lineup between type II and type I.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2018 IOP Publishing Ltd. Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. |
Keywords: | van der Waals heterostructures, transition-metal dichalcogenides, electrostatic design, band alignment, quantum well, quantum cascade, density functional theory |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Physics and Astronomy (Leeds) > Molecular & Nanoscale Physics |
Depositing User: | Symplectic Publications |
Date Deposited: | 20 Nov 2018 16:17 |
Last Modified: | 20 Nov 2018 16:17 |
Status: | Published |
Publisher: | IOP Publishing |
Identification Number: | 10.1088/2053-1583/aabea6 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:138947 |