Proceedings of 6th International Conference on Hybrid and Organic Photovoltaics (HOPV14)
Publication date: 1st March 2014
Computational chemistry has long served as an explanatory tool for experimentally obtained results of polymers intended for use in polymer solar cells (PSCs). Properties, such as optical excitations as well as geometric and electronic structure, can be studied at a detailed level using density functional theory (DFT) quantum chemical methods. This permits qualitative explanation of experimentally observed phenomena, leading to a deeper understanding of the Structure–Property relationship.
Calculations may also be used to quantitatively predict polymer properties, although this poses a challenge due to the many differences in conditions between experiment and calculation. Experimental polymers often consist of up to hundreds of repeating units, and are typically studied in organic solvents under room temperature. For reasons of computational limitations, most straight-forward calculations use shorter oligomers, and employ at best an implicit solvent model. They also typically neglect conformational issues that arise from non-zero temperatures.
On nine polymer systems, we have used calculated optical properties for a range of oligomer sizes, and employed extrapolation techniques to obtain size-converged polymeric predictions. These results display a consistent ~0.38 eV underestimation of peak absorption energy compared to experiments, which can be used as an empirical correction to achieve near quantitative agreement over the whole series of polymers.
Charge mobility as a function of temperature has been studied experimentally in the well-known donor–acceptor polymer TQ1. With a molecular orbital argument, we show that the experimental results can be explained by thermally induced conformational variations.
Acknowledgement: Ergang Wang, Division of Polymer Technology, Chalmers University, Sweden.
Calculated electron density difference between ground and the first excited state of the "BDT-Q" D–A trimer, with electrons moving from purple to turqoise upon photo-excitation.
Hedström, S.; Persson, P. Quantum Chemical Calculations of Side-Group Stacking and Electronic Properties in Thiophene–Quinoxaline Polymers. J. Phys. Chem. C 2012, 116, 26700. Hedström, S.; Henriksson, P.; Wang, E.; Andersson, M. R.; Persson, P. Light-harvesting Capabilities of Donor–Acceptor Polymers. J. Mater. Chem. A 2014, Submitted. Andersson, L. M.; Hedström, S.; Persson, P. Conformation Sensitive Charge Transport in Conjugated Polymers. Appl. Phys. Lett. 2013, 103, 213303.
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