Published in

American Institute of Physics, The Journal of Chemical Physics, 4(140), p. 044908

DOI: 10.1063/1.4862802

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Theoretical estimation of the optical bandgap in a series of poly(aryl-ethynylene)s: A DFT study

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Aimed to optimize the ratio accuracy/computational cost, in this work we study the performance of three different theoretical methodologies in the calculation of the optical bandgap for a test set made of a number of poly(aryl-ethynylene)s related polymers. Infinite, ideal polymer chains were first optimized by means of periodic calculations. Different length oligomers were afterward generated by direct replication of the corresponding periodic structure and their optical bandgaps were calculated by means of different time dependent-density functional theory (TD-DFT) methodologies. These results were fitted to an exponential function for each oligomer family in order to get a theoretical estimation of the optical bandgap for each polymer to be compared to the experimental reported values. The best result was obtained for TD-M06-2X yielding an average deviation of 3.4% with respect to the experimental values.