Modeling electronic properties of twisted 2D atomic heterostructures

Stephen Carr, Daniel Massatt, Shiang Fang, Paul Cazeaux, Mitchell Luskin, Efthimios Kaxiras

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

We present a general method for the electronic characterization of aperiodic 2D materials using ab-initio tight binding models. Specifically studied is the subclass of twisted, stacked heterostructures, but the formalism provided can be implemented for any 2D system without long-range interactions. This new method provides a multi-scale approach for dealing with the ab-initio calculation of electronic transport properties in stacked nanomaterials, allowing for fast and efficient simulation of multi-layered stacks in the presence of twist angles, magnetic field, and defects. We calculate the electronic density of states in twisted bilayer systems of graphene and MX2 transition metal dichalcogenides (TMDCs). We comment on the interesting features of their density of states as a function of twist-angle and local configuration and how these features are experimentally observable. These results support the bilayer twist-angle as a new variable for controlling electronic properties in artificial nanomaterials (“Twistronics”).

Original languageEnglish (US)
Title of host publicationCoupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications -Banff International Research Station, 2016
EditorsEfthimios Kaxiras, Roderick Melnik, Luis L. Bonilla
PublisherSpringer New York LLC
Pages245-265
Number of pages21
ISBN (Print)9783319765983
DOIs
StatePublished - 2018
EventWorkshop on Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications, 2016 - Banff, Canada
Duration: Aug 28 2016Sep 2 2016

Publication series

NameSpringer Proceedings in Mathematics and Statistics
Volume232
ISSN (Print)2194-1009
ISSN (Electronic)2194-1017

Other

OtherWorkshop on Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications, 2016
Country/TerritoryCanada
CityBanff
Period8/28/169/2/16

Bibliographical note

Funding Information:
Acknowledgements We acknowledge S. Shirodkar for providing the Li-ion itercalated graphene calculations shown in Fig. 3c and B.I. Halperin and D. Huang for helpful discussions. The computations in this paper were run on the Odyssey cluster supported by the FAS Division of Science, Research Computing Group at Harvard University. This work was supported by the ARO MURI Award No. W911NF-14-0247. SF is supported by the STC Center for Integrated Quantum Materials, NSF Grant No. DMR-1231319.

Funding Information:
We acknowledge S. Shirodkar for providing the Li-ion itercalated graphene calculations shown in Fig. 3c and B.I. Halperin and D. Huang for helpful discussions. The computations in this paper were run on the Odyssey cluster supported by the FAS Division of Science, Research Computing Group at Harvard University. This work was supported by the ARO MURI Award No. W911NF-14-0247. SF is supported by the STC Center for Integrated Quantum Materials, NSF Grant No. DMR-1231319.

Publisher Copyright:
© Springer International Publishing AG, part of Springer Nature 2018.

Keywords

  • Electronic structure
  • Graphene
  • Multiscale
  • Tight-binding
  • Twist
  • Two-dimensional

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