Molecular rectification in triangularly shaped graphene nanoribbons
Copyright © 2012 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 34(2013), 5 vom: 15. Feb., Seite 360-5 |
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| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2013
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright © 2012 Wiley Periodicals, Inc. We present a theoretical study of electron transport in tailored zigzag graphene nanoribbons (ZGNRs) with triangular structure using density functional theory together with the nonequilibrium Green's function formalism. We find significant rectification with a favorite electron transfer direction from the vertex to the right edge. The triangular ZGNR connecting to the electrode with one thiol group at each terminal shows an average rectification ratio of 8.4 over the bias range from -1.0 to 1.0 V. This asymmetric electron transport property originates from nearly zero band gap of triangular ZGNR under negative bias, whereas a band gap opens under positive bias. When the molecule is connected to the electrode by multithiol groups, the current is enhanced due to strong interfacial coupling; however, the rectification ratio decreases. The simulation results indicate that the unique electronic states of triangular ZGNR are responsible for rectification, rather than the asymmetric anchoring groups |
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| Beschreibung: | Date Completed 02.08.2013 Date Revised 23.01.2013 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23142 |