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Lanzillo NA, Breneman CM. Band gap engineering in polymers through chemical doping and applied mechanical strain. J Phys Condens Matter. 2016;28(32):325502doi: 10.1088/0953-8984/28/32/325502.
Lanzillo, N. A., & Breneman, C. M. (2016). Band gap engineering in polymers through chemical doping and applied mechanical strain. Journal of physics. Condensed matter : an Institute of Physics journal, 28(32), 325502. https://doi.org/10.1088/0953-8984/28/32/325502
Lanzillo, Nicholas A, and Breneman, Curt M. "Band gap engineering in polymers through chemical doping and applied mechanical strain." Journal of physics. Condensed matter : an Institute of Physics journal vol. 28,32 (2016): 325502. doi: https://doi.org/10.1088/0953-8984/28/32/325502
Lanzillo NA, Breneman CM. Band gap engineering in polymers through chemical doping and applied mechanical strain. J Phys Condens Matter. 2016 Aug 17;28(32):325502. doi: 10.1088/0953-8984/28/32/325502. Epub 2016 Jun 21. PMID: 27324304.
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J Phys Condens Matter. 2016 Aug 17;28(32):325502. doi: 10.1088/0953-8984/28/32/325502. Epub 2016 Jun 21.

Band gap engineering in polymers through chemical doping and applied mechanical strain.

Journal of physics. Condensed matter : an Institute of Physics journal

Nicholas A Lanzillo, Curt M Breneman

Affiliations

  1. Center for Biotechnology and Interdisciplinary Studies, Rensselaer Polytechnic Institute, 110 8th Street, Troy, NY 12180, USA. Rensselaer Exploratory Center for Cheminformatics Research, Rensselaer Polytechnic Institute, 110 8th Street, Troy, NY 12180, USA.

PMID: 27324304 DOI: 10.1088/0953-8984/28/32/325502

Abstract

We report simulations based on density functional theory and many-body perturbation theory exploring the band gaps of common crystalline polymers including polyethylene, polypropylene and polystyrene. Our reported band gaps of 8.6 eV for single-chain polyethylene and 9.1 eV for bulk crystalline polyethylene are in excellent agreement with experiment. The effects of chemical doping along the polymer backbone and side-groups are explored, and the use mechanical strain as a means to modify the band gaps of these polymers over a range of several eV while leaving the dielectric constant unchanged is discussed. This work highlights some of the opportunities available to engineer the electronic properties of polymers with wide-reaching implications for polymeric dielectric materials used for capacitive energy storage.

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