Exploring Low Internal Reorganization Energies for Silicene Nanoclusters

Handle URI:
http://hdl.handle.net/10754/626700
Title:
Exploring Low Internal Reorganization Energies for Silicene Nanoclusters
Authors:
Pablo-Pedro, Ricardo; Lopez-Rios, Hector; Mendoza-Cortes, Jose-L; Kong, Jing; Fomine, Serguei; Voorhis, Troy Van; Dresselhaus, Mildred S.
Abstract:
High-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we performed DFT 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 spinctronics devices that incorporate both high electron affinities and very low internal reorganization energies.
Publisher:
arXiv
KAUST Grant Number:
OSR- 2015-CRG4-2634
Issue Date:
17-Aug-2017
ARXIV:
arXiv:1708.05369
Type:
Preprint
Additional Links:
http://arxiv.org/abs/1708.05369v2; http://arxiv.org/pdf/1708.05369v2
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorPablo-Pedro, Ricardoen
dc.contributor.authorLopez-Rios, Hectoren
dc.contributor.authorMendoza-Cortes, Jose-Len
dc.contributor.authorKong, Jingen
dc.contributor.authorFomine, Sergueien
dc.contributor.authorVoorhis, Troy Vanen
dc.contributor.authorDresselhaus, Mildred S.en
dc.date.accessioned2018-01-04T07:51:40Z-
dc.date.available2018-01-04T07:51:40Z-
dc.date.issued2017-08-17en
dc.identifier.urihttp://hdl.handle.net/10754/626700-
dc.description.abstractHigh-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we performed DFT 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 spinctronics devices that incorporate both high electron affinities and very low internal reorganization energies.en
dc.publisherarXiven
dc.relation.urlhttp://arxiv.org/abs/1708.05369v2en
dc.relation.urlhttp://arxiv.org/pdf/1708.05369v2en
dc.titleExploring Low Internal Reorganization Energies for Silicene Nanoclustersen
dc.typePreprinten
dc.contributor.institutionDepartment of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, United Statesen
dc.contributor.institutionInstituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, CU, Coyoacán, Ciudad de México 04510, Méxicoen
dc.contributor.institutionScientific Computing Department, Materials Science and Engineering Program, High Performance Material Institute, Condensed Matter Theory, National High Magnetic Field Laboratory, Florida State University, Tallahassee FL, 32310, USAen
dc.contributor.institutionDepartment of Chemical & Biomedical Engineering, Florida A&M University and Florida State University, Joint College of Engineering, Tallahassee FL, 32310, USAen
dc.contributor.institutionDepartment of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, MA 02139, United Statesen
dc.contributor.institutionDepartment of Physics and Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, MA 02139, United Statesen
dc.identifier.arxividarXiv:1708.05369en
kaust.grant.numberOSR- 2015-CRG4-2634en
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.