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 MX\(_2\) 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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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.
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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: Bonilla, L., Kaxiras, E., Melnik, R. (eds) Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications. BIRS-16w5069 2016. Springer Proceedings in Mathematics & Statistics, vol 232. Springer, Cham. https://doi.org/10.1007/978-3-319-76599-0_13
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