Exploring Low Internal Reorganization Energies for Silicene Nanoclusters
Type
ArticleAuthors
Pablo-Pedro, RicardoLopez-Rios, Hector
Mendoza-Cortes, Jose-L.
Kong, Jing
Fomine, Serguei
Van Voorhis, Troy
Dresselhaus, Mildred S.
KAUST Grant Number
OSR- 2015-CRG4-2634Date
2018-05-09Permanent link to this record
http://hdl.handle.net/10754/626700
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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 theCitation
Pablo-Pedro, R., Lopez-Rios, H., Mendoza-Cortes, J.-L., Kong, J., Fomine, S., Van Voorhis, T., & Dresselhaus, M. S. (2018). Exploring Low Internal Reorganization Energies for Silicene Nanoclusters. Physical Review Applied, 9(5). doi:10.1103/physrevapplied.9.054012Sponsors
R. P.-P. is grateful to Roberto Olivares-Amaya for the discussion on reorganization energy in organic systems. M. D., J. K., and R. P.-P. acknowledge the King Abdullah University of Science and Technology for support under Contract (No. OSR-2015-CRG4-2634). H. L.-R. and S. F.acknowledge financial support from CONACyT (GrantNo. 251684). J.-L. M.-C. start-up funds from Florida StateUniversity and the Energy and Material Initiative andfacilities at the High Performance Material Institute.A portion of this work was performed at the National High Magnetic Field Laboratory, which is supported byNational Science Foundation Cooperative AgreementNo. DMR-1644779* and the State of FloridaPublisher
American Physical Society (APS)Journal
Physical Review AppliedarXiv
1708.05369Additional Links
https://link.aps.org/doi/10.1103/PhysRevApplied.9.054012ae974a485f413a2113503eed53cd6c53
10.1103/physrevapplied.9.054012