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

Christian Winkler, Shashank S Harivyasi, Egbert Zojer

Research output: Contribution to journalArticleResearchpeer-review

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.
Original languageEnglish
Pages (from-to)035019
Number of pages1
Journal2D Materials
Volume5
Issue number3
DOIs
Publication statusPublished - 11 May 2018

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Electronic properties
Transition metals
Heterojunctions
Electrostatics
electrostatics
Sheet metal
transition metals
alignment
electronics
Optoelectronic devices
Band structure
Semiconductor quantum wells
Density functional theory
Large scale systems
metal sheets
complex systems
Molecules
energy bands
cascades
quantum wells

Fields of Expertise

  • Advanced Materials Science

Cite this

Controlling the electronic properties of van der Waals heterostructures by applying electrostatic design. / Winkler, Christian; Harivyasi, Shashank S; Zojer, Egbert.

In: 2D Materials, Vol. 5, No. 3, 11.05.2018, p. 035019.

Research output: Contribution to journalArticleResearchpeer-review

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