Highly defective graphene: A key prototype of two-dimensional Anderson insulators
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Electronic structure and transport properties of highly defective two-dimensional (2D) sp2 graphene are investigated theoretically. Classical molecular dynamics are used to generate large graphene planes containing a considerable amount of defects. Then, a tight-binding Hamiltonian validated by ab initio calculations is constructed in order to compute quantum transport within a real-space order-N Kubo–Greenwood approach. In contrast to pristine graphene, the highly defective sp2 carbon sheets exhibit a high density of states at the charge neutrality point raising challenging questions concerning the electronic transport of associated charge carriers. The analysis of the electronic wavepacket dynamics actually reveals extremely strong multiple scattering effects giving rise to mean free paths as low as 1 nm and localization phenomena. Consequently, highly defective graphene is envisioned as a remarkable prototype of 2D Anderson insulating materials.
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Highly defective graphene: A key prototype of two-dimensional Anderson insulators
),
Abstract
Electronic structure and transport properties of highly defective two-dimensional (2D) sp2 graphene are investigated theoretically. Classical molecular dynamics are used to generate large graphene planes containing a considerable amount of defects. Then, a tight-binding Hamiltonian validated by ab initio calculations is constructed in order to compute quantum transport within a real-space order-N Kubo–Greenwood approach. In contrast to pristine graphene, the highly defective sp2 carbon sheets exhibit a high density of states at the charge neutrality point raising challenging questions concerning the electronic transport of associated charge carriers. The analysis of the electronic wavepacket dynamics actually reveals extremely strong multiple scattering effects giving rise to mean free paths as low as 1 nm and localization phenomena. Consequently, highly defective graphene is envisioned as a remarkable prototype of 2D Anderson insulating materials.
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Acknowledgements
J. -C. C., A. D., and A. L. acknowledge financial support from the Belgium FNRS. S. R. acknowledges the Spanish Ministry for financial support through the project MAT2012-33911. This work is connected to the ARC Graphene Nano-electromechanics (N.° 11/16-037), the ETSF e-I3 project (N.° 211956), and the NANOSIM-GRAPHENE (ANR-09-NANO-016-01). Computational resources are provided by the UCL-CISM. Free access to the SPUT code was granted by Prof. B. J. Garrison.
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