Computational characterization of donor-acceptor polymer properties for solar cell applications
Project: A Ph.D. studentship is available with a start date in October 2018. This project is in collaboration with experimental colleagues at the University of Warwick (Prof. David Haddleton, Prof. Giovanni Costantini) and with Merck Chemicals Ltd. as an industrial collaborator. The student will work in close collaboration with these project partners to provide a computational prediction of optoelectronic properties of donor-acceptor polymers that are used in organic solar cell applications and to simulate the structure and donor-acceptor properties of selected polymers adsorbed at metallic contacts to support the sub-monomeric structural characterization and sequencing of conjugated polymers by scanning probe microscopy and spectroscopy. The first task will guide the actual synthesis of new materials, the second task will guide the molecular characterization of newly synthesized materials. The successful candidate will apply a range of computational methods including Density Functional Theory, global optimization, and ab‐initio molecular dynamics and will be trained in state-of-the-art computational materials modelling techniques and the use of national-scale high-performance computing infrastructure.
Requirements: This studentship is open to UK/EU citizens (fees paid, plus tax-free stipend - currently £ 14,553 per annum) and is funded via the EPSRC National Productivity Investment Fund. The candidate should have an Honours/Masters in chemistry, physics, or a related discipline. Prior experience in quantum chemistry and software development (e.g. Python) is desirable, but not essential. The successful candidate will be extensively trained in highly career-relevant molecular modeling and data analytics methods.
How to Apply:
Please, direct informal inquiries and requests for further information to Dr. Reinhard Maurer (r.maurer .at. warwick.ac.uk).
Please include your CV and a brief explanation of your interests in the research area of the studentship.
Applications from students interested in research at the Master's, PhD and PostDoc level are always welcome.