Simulation of the structure and dynamics of conjugated polymers
Anne A. Y. Guilbert
Centre for Plastic Electronics and Department of Physics, Imperial College London
The properties (electronic, optical, mechanical and thermal) of conjugated polymers are strongly dependent on the chemical structure, configuration, conformation and relative position of the component molecules or molecular segments. Predicting the impact of structure on properties requires a detailed understanding of molecular interactions and dynamics at an atomistic level, a means to validate structural models experimentally, and computationally efficient methods to relate structural information to optoelectronic properties. The challenge is complicated by the structural heterogeneity of conjugated polymers, which may contain different crystalline polymorphs and amorphous domains within a single layer. In this talk we first address the prediction of crystal structure of conjugated polymers, taking oligomers of 3-hexyl thiophene as a model system. For this system, we identify likely polymorphs by exploring the parameter space for possible crystalline arrangements and carrying out a thermodynamic ranking of those structures. We then address the modelling of amorphous domains, and show how the combined use of quasi-elastic neutron scattering and molecular dynamics simulation can be used to understand the dynamics of conjugated polymers, as well as polymer: fullerene blends. We briefly discuss how the use of such methods may assist in the design of high performance organic semiconductors.
Anne Guilbert obtained the title of Ingénieur in Materials Science from Grenoble Institute of Technology INPG in 2009 and was awarded a Master of Science from INPG (France) and TU Darmstadt (Germany). During her PhD in Physics at Imperial College London, she pursued a joint programme of research, split between characterisation and modelling of organic semiconductors for organic solar cells applications. In 2013, she was awarded an EPSRC doctoral prize fellowship to join the Chemical Engineering department at Imperial College. Since 2014, she works as a research associate within the EPSRC Supersolar consortium.
Date of update October 2, 2016