Journal
PLOS ONE
Volume 9, Issue 1, Pages -Publisher
PUBLIC LIBRARY SCIENCE
DOI: 10.1371/journal.pone.0086370
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Funding
- Honda RD Co., Ltd
- Idaho National Laboratory
- Nenter Co., Inc
- NSF XSEDE [DMR-090073]
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In bulk heterojunction photovoltaic systems both the open-circuit voltage as well as the short-circuit current, and hence the power conversion efficiency, are dependent on the optical bandgap of the electron-donor material. While first-principles methods are computationally intensive, simpler model Hamiltonian approaches typically suffer from one or more flaws: inability to optimize the geometries for their own input; absence of general, transferable parameters; and poor performance for non-planar systems. We introduce a set of new and revised parameters for the adapted Su-Schrieffer-Heeger (aSSH) Hamiltonian, which is capable of optimizing geometries, along with rules for applying them to any pi-conjugated system containing C, N, O, or S, including non-planar systems. The predicted optical bandgaps show excellent agreement to UV-vis spectroscopy data points from literature, with a coefficient of determination R-2 = 0.95, a mean error of -0.05 eV, and a mean absolute deviation of 0.16 eV. We use the model to gain insights from PEDOT, fused thiophene polymers, poly-isothianaphthene, copolymers, and pentacene as sources of design rules in the search for low bandgap materials. Using the model as an in-silico design tool, a copolymer of benzodithiophenes along with a small-molecule derivative of pentacene are proposed as optimal donor materials for organic photovoltaics.
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