Electronic functionality in graphene-based nanoarchitectures: discovery and design via first-principles modeling

Du, Aijun and Smith, Sean C. (2011) Electronic functionality in graphene-based nanoarchitectures: discovery and design via first-principles modeling. Journal of Physical Chemistry Letters, 2 2: 73-80. doi:10.1021/jz101347a


Author Du, Aijun
Smith, Sean C.
Title Electronic functionality in graphene-based nanoarchitectures: discovery and design via first-principles modeling
Journal name Journal of Physical Chemistry Letters   Check publisher's open access policy
ISSN 1948-7185
Publication date 2011-01-01
Year available 2010
Sub-type Article (original research)
DOI 10.1021/jz101347a
Volume 2
Issue 2
Start page 73
End page 80
Total pages 8
Place of publication Washington, DC, U.S.A.
Publisher American Chemical Society
Collection year 2012
Language eng
Abstract Graphene has promised many novel applications in nanoscale electronics and sustainable energy due to its novel electronic properties. Computational exploration of electronic functionality and how it varies with architecture and doping presently runs ahead of experimental synthesis yet provides insights into types of structures that may prove profitable for targeted experimental synthesis and characterization. We present here a summary of our understanding on the important aspects of dimension, band gap, defect, and interfacial engineering of graphene based on state-of-the-art ab initio approaches. Some most recent experimental achievements relevant for future theoretical exploration are also covered.
Keyword Half-metallicity
Quantum dots
Epitaxial graphene
Carbon Nanotubes
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Publication Date (Web): December 23, 2010

 
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Created: Sun, 27 Feb 2011, 10:07:45 EST