Tennessee Technological Univ., Cookeville, TN (United States). Dept. of Chemistry
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center of Nanophase Materials Sciences & Computational Sciences and
Engineering Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center of Nanophase Materials Sciences & Computational Sciences and Engineering Division
We propose a fast and accurate calculation method to compute the electronic couplings between molecular units in a thiophene-ring-based polymer chain mimicking a real organic semiconducting polymer, poly(3-hexylthiophene). Through a unit block diabatization scheme, the method employed minimal number of diabatic orbitals to compute the site energies and electronic couplings, which were validated by comparing with benchmark density functional theory calculations. In addition, by using the obtained electronic couplings, a quantum dynamics simulation was carried out to propagate a hole initially localized in a thiophene-ring unit of the polymer chain. Here, this work establishes a simple, efficient, and robust means for the simulation of electron or hole transfer processes in organic semiconducting materials, an important capability for study and understanding of the class of organic optoelectronic and photovoltaic materials.
Yu, Tao, et al. "A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations." Journal of Computational Chemistry, vol. 40, no. 2, Dec. 2018. https://doi.org/10.1002/jcc.25749
Yu, Tao, Fabunmi, Florence, Huang, Jingsong, Sumpter, Bobby G., & Jakowski, Jacek (2018). A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations. Journal of Computational Chemistry, 40(2). https://doi.org/10.1002/jcc.25749
Yu, Tao, Fabunmi, Florence, Huang, Jingsong, et al., "A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations," Journal of Computational Chemistry 40, no. 2 (2018), https://doi.org/10.1002/jcc.25749
@article{osti_1488703,
author = {Yu, Tao and Fabunmi, Florence and Huang, Jingsong and Sumpter, Bobby G. and Jakowski, Jacek},
title = {A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations},
annote = {We propose a fast and accurate calculation method to compute the electronic couplings between molecular units in a thiophene-ring-based polymer chain mimicking a real organic semiconducting polymer, poly(3-hexylthiophene). Through a unit block diabatization scheme, the method employed minimal number of diabatic orbitals to compute the site energies and electronic couplings, which were validated by comparing with benchmark density functional theory calculations. In addition, by using the obtained electronic couplings, a quantum dynamics simulation was carried out to propagate a hole initially localized in a thiophene-ring unit of the polymer chain. Here, this work establishes a simple, efficient, and robust means for the simulation of electron or hole transfer processes in organic semiconducting materials, an important capability for study and understanding of the class of organic optoelectronic and photovoltaic materials.},
doi = {10.1002/jcc.25749},
url = {https://www.osti.gov/biblio/1488703},
journal = {Journal of Computational Chemistry},
issn = {ISSN 0192-8651},
number = {2},
volume = {40},
place = {United States},
publisher = {Wiley},
year = {2018},
month = {12}}
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011https://doi.org/10.1098/rsta.2012.0483