Organically interconnected graphene flakes: A flexible 3-D material with tunable electronic bandgap

E Klontzas; E Tylianakis; V Varshney; A K Roy; G E Froudakis

doi:10.1038/s41598-019-50037-y

Organically interconnected graphene flakes: A flexible 3-D material with tunable electronic bandgap

Sci Rep. 2019 Sep 23;9(1):13676. doi: 10.1038/s41598-019-50037-y.

Authors

E Klontzas^{1

2}, E Tylianakis³, V Varshney^{4

5}, A K Roy⁵, G E Froudakis⁶

Affiliations

¹ Department of Chemistry, University of Crete, Voutes Campus, GR-71003, Heraklion, Crete, Greece.
² Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vassileos Constantinou 48, GR-11635, Athens, Greece.
³ Department of Materials Science and Engineering, University of Crete, Voutes Campus, GR-71003, Heraklion, Crete, Greece.
⁴ Materials & Manufacturing Directorate, Air Force Research Laboratory, Dayton, Ohio, 45433, United States.
⁵ Universal Technology Corporation, Dayton, OH, 45432, United States.
⁶ Department of Chemistry, University of Crete, Voutes Campus, GR-71003, Heraklion, Crete, Greece. frudakis@uoc.gr.

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.