Display options
Cite
Kanal IY, Owens SG, Bechtel JS, et al. Efficient Computational Screening of Organic Polymer Photovoltaics. J Phys Chem Lett. 2013;4(10):1613-23doi: 10.1021/jz400215j.
Kanal, I. Y., Owens, S. G., Bechtel, J. S., & Hutchison, G. R. (2013). Efficient Computational Screening of Organic Polymer Photovoltaics. The journal of physical chemistry letters, 4(10), 1613-23. https://doi.org/10.1021/jz400215j
Kanal, Ilana Y, et al. "Efficient Computational Screening of Organic Polymer Photovoltaics." The journal of physical chemistry letters vol. 4,10 (2013): 1613-23. doi: https://doi.org/10.1021/jz400215j
Kanal IY, Owens SG, Bechtel JS, Hutchison GR. Efficient Computational Screening of Organic Polymer Photovoltaics. J Phys Chem Lett. 2013 May 16;4(10):1613-23. doi: 10.1021/jz400215j. Epub 2013 Apr 29. PMID: 26282968.
Copy Download .nbib Format: NLM
Share it on

J Phys Chem Lett. 2013 May 16;4(10):1613-23. doi: 10.1021/jz400215j. Epub 2013 Apr 29.

Efficient Computational Screening of Organic Polymer Photovoltaics.

The journal of physical chemistry letters

Ilana Y Kanal, Steven G Owens, Jonathon S Bechtel, Geoffrey R Hutchison

Affiliations

  1. Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania 15260, United States.

PMID: 26282968 DOI: 10.1021/jz400215j

Abstract

There has been increasing interest in rational, computationally driven design methods for materials, including organic photovoltaics (OPVs). Our approach focuses on a screening "pipeline", using a genetic algorithm for first stage screening and multiple filtering stages for further refinement. An important step forward is to expand our diversity of candidate compounds, including both synthetic and property-based measures of diversity. For example, top monomer pairs from our screening are all donor-donor (D-D) combinations, in contrast with the typical donor-acceptor (D-A) motif used in organic photovoltaics. We also find a strong "sequence effect", in which the average HOMO-LUMO gap of tetramers changes by ∼0.2 eV as a function of monomer sequence (e.g., ABBA versus BAAB); this has rarely been explored in conjugated polymers. Beyond such optoelectronic optimization, we discuss other properties needed for high-efficiency organic solar cells, and applications of screening methods to other areas, including non-fullerene n-type materials, tandem cells, and improving charge and exciton transport.

Publication Types