Exploring Low Internal Reorganization Energies for Silicene Nanoclusters
This paper is a contribution to the Physical Review Applied collection in memory of Mildred S. Dresselhaus. High-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we perform density-functional-theory calculations to predict...
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| Format: | Article |
| Language: | English |
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American Physical Society
2018
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| Online Access: | http://hdl.handle.net/1721.1/115321 https://orcid.org/0000-0003-4659-1996 https://orcid.org/0000-0003-0551-1208 https://orcid.org/0000-0001-7111-0176 https://orcid.org/0000-0001-8492-2261 |
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| author | Lopez-Rios, Hector Mendoza-Cortes, Jose-L. Fomine, Serguei Pablo Pedro, Ricardo Kong, Jing Van Voorhis, Troy Dresselhaus, Mildred |
| author2 | Massachusetts Institute of Technology. Department of Chemistry |
| author_facet | Massachusetts Institute of Technology. Department of Chemistry Lopez-Rios, Hector Mendoza-Cortes, Jose-L. Fomine, Serguei Pablo Pedro, Ricardo Kong, Jing Van Voorhis, Troy Dresselhaus, Mildred |
| author_sort | Lopez-Rios, Hector |
| collection | MIT |
| description | This paper is a contribution to the Physical Review Applied collection in memory of Mildred S. Dresselhaus.
High-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we perform density-functional-theory calculations to predict small reorganization energies of rectangular silicene nanoclusters with hydrogen-passivated edges denoted by H-SiNC. We observe that across all geometries, H-SiNCs feature large electron affinities and highly stabilized anionic states, indicating their potential as n-type materials. Our findings suggest that fine-tuning the size of H-SiNCs along the “zigzag” and “armchair” directions may permit the design of novel n-type electronic materials and spintronics devices that incorporate both high electron affinities and very low internal reorganization energies. |
| first_indexed | 2024-09-23T08:05:52Z |
| format | Article |
| id | mit-1721.1/115321 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T08:05:52Z |
| publishDate | 2018 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/1153212022-09-23T10:54:26Z Exploring Low Internal Reorganization Energies for Silicene Nanoclusters Lopez-Rios, Hector Mendoza-Cortes, Jose-L. Fomine, Serguei Pablo Pedro, Ricardo Kong, Jing Van Voorhis, Troy Dresselhaus, Mildred Massachusetts Institute of Technology. Department of Chemistry Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science Massachusetts Institute of Technology. Department of Physics Pablo Pedro, Ricardo Kong, Jing Van Voorhis, Troy Dresselhaus, Mildred This paper is a contribution to the Physical Review Applied collection in memory of Mildred S. Dresselhaus. High-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we perform density-functional-theory calculations to predict small reorganization energies of rectangular silicene nanoclusters with hydrogen-passivated edges denoted by H-SiNC. We observe that across all geometries, H-SiNCs feature large electron affinities and highly stabilized anionic states, indicating their potential as n-type materials. Our findings suggest that fine-tuning the size of H-SiNCs along the “zigzag” and “armchair” directions may permit the design of novel n-type electronic materials and spintronics devices that incorporate both high electron affinities and very low internal reorganization energies. 2018-05-11T15:26:32Z 2018-05-11T15:26:32Z 2018-05 2018-02 2018-05-09T18:00:18Z Article http://purl.org/eprint/type/JournalArticle 2331-7019 http://hdl.handle.net/1721.1/115321 Pablo-Pedro, Ricardo et al. "Exploring Low Internal Reorganization Energies for Silicene Nanoclusters." Physical Review Applied 9, 5 (May 2018): 054012 © 2018 American Physical Society https://orcid.org/0000-0003-4659-1996 https://orcid.org/0000-0003-0551-1208 https://orcid.org/0000-0001-7111-0176 https://orcid.org/0000-0001-8492-2261 en http://dx.doi.org/10.1103/PhysRevApplied.9.054012 Physical Review Applied Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. American Physical Society application/pdf American Physical Society American Physical Society |
| spellingShingle | Lopez-Rios, Hector Mendoza-Cortes, Jose-L. Fomine, Serguei Pablo Pedro, Ricardo Kong, Jing Van Voorhis, Troy Dresselhaus, Mildred Exploring Low Internal Reorganization Energies for Silicene Nanoclusters |
| title | Exploring Low Internal Reorganization Energies for Silicene Nanoclusters |
| title_full | Exploring Low Internal Reorganization Energies for Silicene Nanoclusters |
| title_fullStr | Exploring Low Internal Reorganization Energies for Silicene Nanoclusters |
| title_full_unstemmed | Exploring Low Internal Reorganization Energies for Silicene Nanoclusters |
| title_short | Exploring Low Internal Reorganization Energies for Silicene Nanoclusters |
| title_sort | exploring low internal reorganization energies for silicene nanoclusters |
| url | http://hdl.handle.net/1721.1/115321 https://orcid.org/0000-0003-4659-1996 https://orcid.org/0000-0003-0551-1208 https://orcid.org/0000-0001-7111-0176 https://orcid.org/0000-0001-8492-2261 |
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