It is co-funded by EPSRC Centre for Doctoral Training, University of Southampton and Merck. It is due to start in September 2015 and is open to applicants from EU countries.
Description: This PhD project will use first principles quantum mechanical calculations to provide a detailed atomic-level understanding of OPV materials and models of bulk heterojunctions on a far larger scale than possible before by using the ONETEP program for linear-scaling first principles quantum mechanical calculations. The studies will utilise several of the capabilities of ONETEP, such as structure optimizations and molecular dynamics simulations of assemblies of oligomer chains with fullerenes, to elucidate the dependence of polymers' IP, EA and Eg on chain length and proximity of fullerene; as well as relationships between molecular structure and packing. The simulations will also involve excited state calculations on polymer chains and polymer-fullerene assemblies, to build a realistic model of light harvesting and charge generation. As state-of-the-art and emerging simulation technologies will be used for this work it is expected that the project will also involve some method development within the ONETEP code.Interested? Link here.