Exploring Low Internal Reorganization Energies for Silicene Nanoclusters

Ricardo Pablo-Pedro, Hector Lopez-Rios, Jose-L. Mendoza-Cortes, Jing Kong, Serguei Fomine, Troy Van Voorhis, Mildred S. Dresselhaus

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

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
Original languageEnglish (US)
JournalPhysical Review Applied
Volume9
Issue number5
DOIs
StatePublished - May 9 2018
Externally publishedYes

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