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, and Mildred S. Dresselhaus
Phys. Rev. Applied 9, 054012 – Published 9 May 2018
An article within the collection: Millie Dresselhaus: Her living scientific legacy
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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 “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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  • Received 15 August 2017
  • Revised 11 February 2018

DOI:https://doi.org/10.1103/PhysRevApplied.9.054012

© 2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Collections

This article appears in the following collection:

Millie Dresselhaus: Her living scientific legacy

Physical Review Applied is pleased to present the “Collection in Memory of Mildred S. Dresselhaus,” documenting how the science she impacted lives on. Papers belonging to this collection will be published throughout 2018. The contributed articles, and an editorial by Guest Editors David Tománek and Morinobu Endo, are linked below.

Authors & Affiliations

Ricardo Pablo-Pedro1, Hector Lopez-Rios2, Jose-L. Mendoza-Cortes3,4, Jing Kong5, Serguei Fomine2, Troy Van Voorhis1,*, and Mildred S. Dresselhaus5,6,†

  • 1Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA
  • 2Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, CU, Coyoacán, Ciudad de México 04510, México
  • 3Department of Chemical and Biomedical Engineering, FAMU-FSU Joint College of Engineering, Tallahassee, Florida 32310, USA
  • 4Department of Physics and Department of Scientific Computing, Materials Science and Engineering, High Performance Material Institute, Condensed Matter Theory, National High Magnetic Field Laboratory, Florida State University, Tallahassee, Florida 32310, USA
  • 5Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
  • 6Department of Physics and Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA

  • *To whom all correspondence should be addressed. tvan@mit.edu
  • Deceased.

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Issue

Vol. 9, Iss. 5 — May 2018

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