Tailoring molecular functions by boron-nitrogen doping of polycyclic aromatic hydrocarbons
This research project is in competition for funding with one or more projects available across the EPSRC Doctoral Training Partnership (DTP). Usually the projects which receive the best applicants will be awarded the funding. Find out more information about the DTP and how to apply.
Application deadline: 31 July 2018 (We reserve the right to close applications early should sufficient applications be received.)
Start date: 1 October 2018
The idea of this research project is to tackle the challenge of gaining controlled functions of extended polycyclic aromatic hydrocarbons (PAHs) encoding the functionalization that defines the bandgap and the self-assembly properties via a site-specific doping of the aromatic framework.
This can be achieved through the substitution of the C=C bonds with isostructural and isoelectronic boron-nitrogen couples, and exploiting the polarity of the their bonds to program the optoelectronic properties. By changing the dopant/carbon ratio and the doping pattern, one can tailor the desired chemical, bandgap and self-assembly properties.
Project aims and methods
This project will prepare molecular graphenes starting from structurally programmed dendritic precursors in which aryl units are substituted in given positions with borazine rings (B3N3). It is envisaged that the planarization will yield the formation of molecular graphenes featuring doping units arranged in a predetermined pattern.
This will lead to isoelectronic fully planar p-conjugated modules each encoded with a specific BN-doping pattern and concentration, the latters dictating both the energy bandgap and the self-assembly behavior. Considering the polar nature of the bonds constituting the doping B3N3-rings and their insulating character, it is expected that their insertion in the graphitic scaffold will disrupt the conjugation, widening the HOMO-LUMO gap.
To this end, the project will be centered on the development of new organic synthetic methodologies that will allow the controlled insertion of B3N3-rings into nanographene structures.
This project is a breakthrough achievement as it will:
- allow the control on the concentration of the doping units
- control their arrangement
- enable the establishment of a doping/property relation.
Beside the impact on optoelectronic devices (eg OFETs), this approach may open to new materials that, by working as both transformation centers and light collectors, find applications in the photocatalyzed production of solar fuels (eg transformation of H2O into H2/O2 and of CO2 into CH4).
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