Controlling the electronic properties of van der Waals heterostructures by applying electrostatic design

Christian Winkler, Shashank S Harivyasi, Egbert Zojer*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


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.
Original languageEnglish
Pages (from-to)035019
Number of pages1
Journal2D Materials
Issue number3
Publication statusPublished - 11 May 2018

Fields of Expertise

  • Advanced Materials Science

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