title: Electronic Functionality in Graphene-Based Nanoarchitectures: Discovery and Design via First-Principles Modeling.
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.
authors: Centre for Computational Molecular Science (CCMS), Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, AIBN Building 75, QLD 4072, Brisbane, Australia.
authors: Aijun
authors: A
authors: Du
authors: Centre for Computational Molecular Science (CCMS), Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, AIBN Building 75, QLD 4072, Brisbane, Australia.
authors: Sean C
authors: SC
authors: Smith