Exploring Low Internal Reorganization Energies for Silicene Nanoclusters

• Main Authors: Lopez-Rios, Hector (Author), Mendoza-Cortes (Author), Fomine, Serguei (Author), Pablo Pedro, Ricardo (Contributor), Kong, Jing (Contributor), Van Voorhis, Troy (Contributor), Dresselhaus, Mildred (Contributor)
• Other Authors: Massachusetts Institute of Technology. Department of Chemistry (Contributor), Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science (Contributor), Massachusetts Institute of Technology. Department of Physics (Contributor)
• Format: Article
• Language: English
• Published: American Physical Society, 2018-05-11T15:26:32Z.
• Subjects: Article
• Online Access: Get fulltext

 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.