Details of Grant 

EPSRC Reference:	EP/N021754/2
Title:	Rethinking the models of charge transport in polymeric semiconductors
Principal Investigator:	Troisi, Professor A
Other Investigators:
Researcher Co-Investigators:
Project Partners:	Max Planck Institutes (Grouped)
Department:	Chemistry
Organisation:	University of Liverpool
Scheme:	Standard Research
Starts:	01 April 2017	Ends:	15 November 2018	Value (£):	176,659
EPSRC Research Topic Classifications:	Materials Characterisation
EPSRC Industrial Sector Classifications:	Energy
Related Grants:
Panel History:
Summary on Grant Application Form
The structure-property relation of semiconducting polymers is poorly understood and there is no guidance for the design of new materials. We have noted an important mismatch between the assumption used to model charge transport in polymers (phenomenological theories) and the results of electronic structure calculation of realistic polymers (atomistic theories). The latter show that, as carriers are promoted to higher energy, they access more delocalized states characterized by longer range electron transfer and smaller polaronic effects. No model of transport currently takes this effect into account. This proposal will build new foundations of the phenomenological theories based on a more detailed knowledge of the electronic properties of few selected systems. Existing results on amorphous low mobility polymers (like PPV) and semicrystalline polymers (line P3HT and PBTTT) will be combined with new simulations of amorphous high mobility polymers (of the DPP class) to achieve a detailed description of representatives from each main class of semiconducting polymers. A new, more general and more accurate, expression for the rate of change hopping between sites will be introduced. A model Hamiltonian will be built to reproduce the main features of the electronic structure of realistic polymers. In essence, we will build a connection between detailed models of the chemistry of the system and the more simplified models needed to study charge transport. With the new methodology we will determine the actual number of parameters that affects the mobility in polymeric semiconductors considering the recent experimental observation by Paul Blom's group that the incredible diversity in semiconducting polymers may be actually reducible into a single effective parameter per material. Moreover, the methodology lends itself to making predictions on new chemical structures of high mobility polymers. This proposal benefits from the collaboration of Paul Blom (Eindhoven), David Haddleton (Warwick). A PhD student already in the group will contribute to some of the tasks.
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Organisation Website:	http://www.liv.ac.uk