Modeling electronic properties of twisted 2D atomic heterostructures

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

doi:10.1007/978-3-319-76599-0_13

Modeling electronic properties of twisted 2D atomic heterostructures

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

School of Mathematics

Research output: Chapter in Book/Report/Conference proceeding › Conference 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 language	English (US)
Title of host publication	Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications -Banff International Research Station, 2016
Editors	Efthimios Kaxiras, Roderick Melnik, Luis L. Bonilla
Publisher	Springer New York LLC
Pages	245-265
Number of pages	21
ISBN (Print)	9783319765983
DOIs	https://doi.org/10.1007/978-3-319-76599-0_13
State	Published - 2018
Event	Workshop on Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications, 2016 - Banff, Canada Duration: Aug 28 2016 → Sep 2 2016

Publication series

Name	Springer Proceedings in Mathematics and Statistics
Volume	232
ISSN (Print)	2194-1009
ISSN (Electronic)	2194-1017

Other

Other	Workshop on Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications, 2016
Country/Territory	Canada
City	Banff
Period	8/28/16 → 9/2/16

Bibliographical note

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

Keywords

Electronic structure
Graphene
Multiscale
Tight-binding
Twist
Two-dimensional

Publisher link

10.1007/978-3-319-76599-0_13

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Carr, S., Massatt, D., Fang, S., Cazeaux, P., Luskin, M., & Kaxiras, E. (2018). Modeling electronic properties of twisted 2D atomic heterostructures. In E. Kaxiras, R. Melnik, & L. L. Bonilla (Eds.), Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications -Banff International Research Station, 2016 (pp. 245-265). (Springer Proceedings in Mathematics and Statistics; Vol. 232). Springer New York LLC. https://doi.org/10.1007/978-3-319-76599-0_13

Modeling electronic properties of twisted 2D atomic heterostructures. / Carr, Stephen; Massatt, Daniel; Fang, Shiang et al.
Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications -Banff International Research Station, 2016. ed. / Efthimios Kaxiras; Roderick Melnik; Luis L. Bonilla. Springer New York LLC, 2018. p. 245-265 (Springer Proceedings in Mathematics and Statistics; Vol. 232).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Carr, S, Massatt, D, Fang, S, Cazeaux, P, Luskin, M & Kaxiras, E 2018, Modeling electronic properties of twisted 2D atomic heterostructures. in E Kaxiras, R Melnik & LL Bonilla (eds), Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications -Banff International Research Station, 2016. Springer Proceedings in Mathematics and Statistics, vol. 232, Springer New York LLC, pp. 245-265, Workshop on Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications, 2016, Banff, Canada, 8/28/16. https://doi.org/10.1007/978-3-319-76599-0_13

Carr S, Massatt D, Fang S, Cazeaux P, Luskin M, Kaxiras E. Modeling electronic properties of twisted 2D atomic heterostructures. In Kaxiras E, Melnik R, Bonilla LL, editors, Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications -Banff International Research Station, 2016. Springer New York LLC. 2018. p. 245-265. (Springer Proceedings in Mathematics and Statistics). doi: 10.1007/978-3-319-76599-0_13

Carr, Stephen ; Massatt, Daniel ; Fang, Shiang et al. / Modeling electronic properties of twisted 2D atomic heterostructures. Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications -Banff International Research Station, 2016. editor / Efthimios Kaxiras ; Roderick Melnik ; Luis L. Bonilla. Springer New York LLC, 2018. pp. 245-265 (Springer Proceedings in Mathematics and Statistics).

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N1 - Publisher Copyright: © Springer International Publishing AG, part of Springer Nature 2018.

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AB - 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”).

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Modeling electronic properties of twisted 2D atomic heterostructures

Abstract

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