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
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): OSR- 2015-CRG4-2634
Acknowledgements: 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 Florida
This publication acknowledges KAUST support, but has no KAUST affiliated authors.