Abstract

The structural and electronic properties of molecularly pillared graphene sheets were explored by performing Density Functional based Tight Binding calculations. Several different architectures were generated by varying the density of the pillars, the chemical composition of the organic molecule acting as a pillar and the pillar distribution. Our results show that by changing the pillars density and distribution we can tune the band gap transforming graphene from metallic to semiconducting in a continuous way. In addition, the chemical composition of the pillars affects the band gap in a lesser extent by introducing additional states in the valence or the conduction band and can act as a fine band gap tuning. These unique electronic properties controlled by design, makes Mollecular Pillared Graphene an excellent material for flexible electronics.

Details

Title
Organically interconnected graphene flakes: A flexible 3-D material with tunable electronic bandgap
Author
Klontzas, E 1 ; Tylianakis, E 2 ; Varshney, V 3 ; Roy, A K 4 ; Froudakis, G E 5 

 Department of Chemistry, University of Crete, Voutes Campus, Heraklion, Crete, Greece; Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Athens, Greece 
 Department of Materials Science and Engineering, University of Crete, Voutes Campus, Heraklion, Crete, Greece 
 Materials & Manufacturing Directorate, Air Force Research Laboratory, Dayton, Ohio, United States; Universal Technology Corporation, Dayton, OH, United States 
 Universal Technology Corporation, Dayton, OH, United States 
 Department of Chemistry, University of Crete, Voutes Campus, Heraklion, Crete, Greece 
Pages
1-8
Publication year
2019
Publication date
Sep 2019
Publisher
Nature Publishing Group
e-ISSN
20452322
Source type
Scholarly Journal
Language of publication
English
ProQuest document ID
2296105782
Copyright
© 2019. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.