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...
| Main Authors: | , , , , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
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 |
| Summary: | 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. |
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