Modelling graphene quantum dot functionalization via ethylene-dinitrobenzoyl
Ethylene-dinitrobenzoyl (EDNB) linked to graphene oxide has been shown to improve the performance of graphene/polymer organic photovoltaics. Its binding conformation on graphene, however, is not yet clear, nor have its effects on work function and optical absorption been explored more generally for graphene quantum dots. In this report, we clarify the linkage of EDNB to GQDs from first principles and show that the binding of the molecule increases the work function of graphene, while simultaneously modifying its absorption in the ultraviolet region. ; The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement No. 604391 Graphene Flagship. This work was supported by the European Research Council (EU FP7/ERC Grant No. 239578), the UK Engineering and Physical Sciences Research Council (Grant No. EP/J009857/1), and the Leverhulme Trust (Grant No. RL-2012-001). H.H. acknowledges support from the People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme FP7-PEOPLE-2013-IEF Project No. 622934. Calculations were performed at the University of Oxford Advanced Research Computing facility. ; Peer reviewed