@article{a029d2041cb04bf5a28d7dbba67a2b81,
title = "Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors",
abstract = "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.",
author = "Harrelson, {Thomas F.} and Varuni Dantanarayana and Xiaoyu Xie and Correy Koshnick and Dingqi Nai and Ryan Fair and Nu{\~n}ez, {Sean A.} and Thomas, {Alan K.} and Murrey, {Tucker L.} and Hickner, {Michael A.} and Grey, {John K.} and Anthony, {John E.} and Gomez, {Enrique D.} and Alessandro Troisi and Roland Faller and Moul{\'e}, {Adam J.}",
note = "Funding Information: This research was supported by the Department of Energy – Basic Energy Sciences, Award DE-SC0010419, including salary for TFH, VD and AJM. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. AT acknowledges the support of ERC and EPSRC (grant EP/N021754/2 and ARCHER supercomputing time) for electron–phonon simulations. SN, MAH and EDG acknowledge financial support from the Dow Chemical Company and RFair and EDG also acknowledge financial support from DMR-1629006 for synthesis and measurement of BTBTs. JEA thanks the National Science Foundation (DMREF-1627428) for support of organic semiconductor exploration of substituted acenes. AKT and JKG acknowledge financial support from the National Science Foundation (CHE-1506558) for Raman measurements. AT wishes to thank Sergio Ciuchi (L{\textquoteright}Aquila) for his help with transient localization theory. Publisher Copyright: {\textcopyright} The Royal Society of Chemistry.",
year = "2019",
month = jan,
doi = "10.1039/c8mh01069b",
language = "English (US)",
volume = "6",
pages = "182--191",
journal = "Materials Horizons",
issn = "2051-6347",
publisher = "Royal Society of Chemistry",
number = "1",
}