Models connecting microstructure and charge transport in disordered semiconducting polymers: from theories to digital design

Abstract

Theoretical methods connecting chemical composition, structure, electronic properties and charge transport properties are reviewed with focus on the approaches used to connect between models at different resolutions. Within each scale of modelling the research field has reached a good level of maturity and consensus between practitioners. Phenomenological models can now be fully justified by microscopic models derived from first principles. The latter can be parametrized from atomistic models combining classical simulations of realistic systems, to obtain the microstructure, and electronic structure calculations. The throughput of such atomistic models has improved substantially and they can now be faster than synthesis and characterisation of novel polymers. Overall, the community has now achieved the capability of performing computer-aided design of semiconducting polymers with the expectation that the next generation of materials will be, for the first time, digitally designed.