De Castro, Santiago Giménez, Ferreira, Aires orcid.org/0000-0001-6017-8669 and Bahamon, D. A. (2023) Efficient Chebyshev polynomial approach to quantum conductance calculations:Application to twisted bilayer graphene. Physical Review B. 045418. ISSN 2469-9969
Abstract
In recent years, Chebyshev polynomial expansions of tight-binding Green's functions have been successfully applied to the study of a wide range of spectral and transport properties of materials. However, the application of the Chebyshev approach to the study of quantum transport properties of noninteracting mesoscopic systems with leads has been hampered by the lack of a suitable Chebyshev expansion of Landaeur's formula or one of its equivalent formulations in terms of Green's functions in Keldysh's perturbation theory. Here, we tackle this issue by means of a hybrid approach that combines the efficiency of Chebyshev expansions with the convenience of complex absorbing potentials to calculate the conductance of two-terminal devices in a computationally expedient and accurate fashion. The versatility of the approach is demonstrated for mesoscopic twisted bilayer graphene (TBG) devices with up to 2.3×106 atomic sites. Our results highlight the importance of moiré effects, interlayer scattering events, and twist-angle disorder in determining the conductance curves in devices with a small twist angle near the TBG magic angle θm≈1.1°.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | Funding Information: A.F. acknowledges support from a Royal Society University Research Fellowship. S.G.d.c. and D.A.B. acknowledge support form the Brazilian Nanocarbon Institute of Science and Technology (INCT/Nanocarbon), CAPES-PROSUC (Grant No. 88887.510399/2020-00, Doctorate degree), FAPESP (Grant 18/07276-5), CAPES-PRINT (Grant No. 88887.575078/2020-00, Sandwich doctorate), CAPES-PRINT (Grant No. 88887.310281/2018-00), CNpQ (309835/2021-6), and Mackpesquisa. The supercomputer time was provided by the high-performance computing cluster of the Mackenzie Presbyterian University. We acknowledge F. M. O. Brito for proofreading the final version of the manuscript. S.G.d.C. also acknowledges the hospitality of the School of Physics, Engineering and Technology at the University of York, U.K., where this work was completed. Publisher Copyright: ©2023 American Physical Society. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details |
Dates: |
|
Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Funding Information: | Funder Grant number THE ROYAL SOCIETY URF\R\191021 |
Depositing User: | Pure (York) |
Date Deposited: | 10 Nov 2023 09:50 |
Last Modified: | 16 Oct 2024 19:35 |
Published Version: | https://doi.org/10.1103/PhysRevB.107.045418 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1103/PhysRevB.107.045418 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:205121 |
Download
Filename: 2023_PhysRevB.107.045418_Castro_Ferreira_and_Bahamon_.pdf
Description: 2023 PhysRevB.107.045418 (Castro, Ferreira and Bahamon)