Fowler, P.W. orcid.org/0000-0003-2106-1104 and Pickup, B.T. orcid.org/0000-0002-2728-5486 (2021) A simple model of ballistic conduction in multi-lead molecular devices. Applied Sciences, 11 (24). 11696. ISSN 2076-3417
Abstract
A fully analytical model is presented for ballistic conduction in a multi-lead device that is based on a π-conjugated carbon framework attached to a single source lead and several sink leads. This source-and-multiple-sink potential (SMSP) model is rooted in the Ernzerhof source-and-sink potential (SSP) approach and specifies transmission in terms of combinations of structural polynomials based on the molecular graph. The simplicity of the model allows insight into many-lead devices in terms of constituent two-lead devices, description of conduction in the multi-lead device in terms of structural polynomials, molecular orbital channels, and selection rules for active and inert leads and orbitals. In the wide-band limit, transmission can be expressed entirely in terms of characteristic polynomials of vertex-deleted graphs. As limiting cases of maximum connection, complete symmetric devices (CSD) and complete bipartite symmetric devices (CBSD) are defined and solved analytically. These devices have vanishing lead-lead interference effects. Illustrative calculations of transmission curves for model small-molecule systems are presented and selection rules are identified.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
Keywords: | all-carbon devices; source-and-sink potential; ballistic conduction; molecular graph; characteristic polynomial; vertex-deleted subgraphs; hyperdeterminants |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > School of Biosciences (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 20 Dec 2021 14:38 |
Last Modified: | 10 Feb 2023 14:12 |
Status: | Published |
Publisher: | MDPI AG |
Refereed: | Yes |
Identification Number: | 10.3390/app112411696 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:181786 |