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

The charge mobility of organic semiconductors are accurately predicted using first principles simulations validated by inelastic neutron scattering experiments.
Authors:
ORCiD logo [1] ;  [2] ;  [3] ;  [4] ; ORCiD logo [1] ;  [5] ;  [6] ;  [7] ; ORCiD logo [4] ;  [6] ; ORCiD logo [7] ; ORCiD logo [8] ; ORCiD logo [5] ; ORCiD logo [3] ; ORCiD logo [1] ; ORCiD logo [9]
  1. Department of Chemical Engineering, University of California, Davis, USA
  2. Department of Chemistry, University of California, Davis, USA
  3. Department of Chemistry, University of Liverpool, Liverpool, UK
  4. Department of Materials Science and Engineering, University of California, Davis, USA
  5. Department of Chemical Engineering, Pennsylvania State University, University Park, USA
  6. Department of Materials Science and Engineering, Pennsylvania State University, University Park, USA
  7. Department of Chemistry & Chemical Biology, University of New Mexico, Albuquerque, USA
  8. Department of Chemistry, University of Kentucky, Lexington, USA
  9. Department of Chemical Engineering, University of California, Davis, USA, Department of Chemistry, University of California, Davis
Publication Date:
Grant/Contract Number:
AC02-05CH11231; SC0010419
Type:
Publisher's Accepted Manuscript
Journal Name:
Materials Horizons
Additional Journal Information:
Journal Name: Materials Horizons; Journal ID: ISSN 2051-6347
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1479824

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, and Moulé, Adam J.. Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors. United Kingdom: N. p., Web. doi:10.1039/C8MH01069B.
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.. Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors. United Kingdom. doi:10.1039/C8MH01069B.
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, and Moulé, Adam J.. 2018. "Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors". United Kingdom. doi:10.1039/C8MH01069B.
@article{osti_1479824,
title = {Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors},
author = {Harrelson, Thomas F. and Dantanarayana, Varuni and Xie, Xiaoyu and Koshnick, Correy and Nai, Dingqi and Fair, Ryan and Nuñez, 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 Troisi, Alessandro and Faller, Roland and Moulé, Adam J.},
abstractNote = {The charge mobility of organic semiconductors are accurately predicted using first principles simulations validated by inelastic neutron scattering experiments.},
doi = {10.1039/C8MH01069B},
journal = {Materials Horizons},
number = ,
volume = ,
place = {United Kingdom},
year = {2018},
month = {1}
}

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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From ultrasoft pseudopotentials to the projector augmented-wave method
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n-Channel Semiconductor Materials Design for Organic Complementary Circuits
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  • Usta, Hakan; Facchetti, Antonio; Marks, Tobin J.
  • Accounts of Chemical Research, Vol. 44, Issue 7, p. 501-510
  • DOI: 10.1021/ar200006r