Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors

Harrelson, Thomas F.; Dantanarayana, Varuni; Xie, Xiaoyu; Koshnick, Correy; Nai, Dingqi; Fair, Ryan; Nuñez, Sean A.; Thomas, Alan K.; Murrey, Tucker L.; Hickner, Michael A.; Grey, John K.; Anthony, John E.; Gomez, Enrique D.; Troisi, Alessandro; Faller, Roland; Moulé, Adam J.

doi:10.1039/c8mh01069b

Title: Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors

Journal Article · Tue Oct 23 00:00:00 EDT 2018 · Materials Horizons

DOI:https://doi.org/10.1039/c8mh01069b· OSTI ID:1543809

^[1]; Dantanarayana, Varuni ^[1]; Xie, Xiaoyu ^[2]; Koshnick, Correy ^[1];

^[1]; Fair, Ryan ^[3]; Nuñez, Sean A. ^[3]; Thomas, Alan K. ^[4];

^[1]; Hickner, Michael A. ^[3];

^[4];

^[5];

^[3];

^[2];

^[1];

^[1]

Univ. of California, Davis, CA (United States)
Univ. of Liverpool (United Kingdom)
Pennsylvania State Univ., University Park, PA (United States)
Univ. of New Mexico, Albuquerque, NM (United States)
Univ. of Kentucky, Lexington, KY (United States)

Recent theories suggest that low frequency dynamic intramolecular and intermolecular motions in organic semiconductors (OSCs) are critical to determining the hole mobility. So far, however, it has not been possible to probe these motions directly experimentally and therefore no unequivocal and quantitative link exists between molecular-scale thermal disorder and macroscale hole mobility in OSCs. Here we use inelastic neutron scattering to probe thermal disorder directly by measuring the phonon spectrum in six different small molecule OSCs, which we accurately reproduce with first principles simulations. We use the simulated phonons to generate a set of electron–phonon coupling parameters. Using these parameters, the theoretical mobility is in excellent agreement with macroscopic measurements. Comparison of mobility between different materials reveals routes to improve mobility by engineering phonon and electron–phonon coupling.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States); Univ. of California, Davis, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); European Research Council (ERC); Engineering and Physical Sciences Research Council (EPSRC); Dow Chemical Company; RFair; National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231; SC0010419; EP/N021754/2

OSTI ID:: 1543809

Alternate ID(s):: OSTI ID: 1479824

Journal Information:: Materials Horizons, Vol. 6, Issue 1; ISSN 2051-6347

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 42 works

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Chasing the killer phonon mode for the rational design of low disorder, high mobility molecular semiconductors Schweicher, Guillaume; D'Avino, Gabriele; Ruggiero, Michael T. arXiv https://doi.org/10.48550/arxiv.1903.10852	text	January 2019
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Title: Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors

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