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Title: Multiscale Simulations on Charge Transport in Covalent Organic Frameworks Including Dynamics of Transfer Integrals from the FMO-DFTB/LCMO Approach

Abstract

Covalent organic frameworks (COFs) are potential candidates for applications in optoelectronic devices and solar cells due to their ability to transport charge through their aromatic molecular units. The highly ordered π-conjugated TP-COF, consisting of pyrene and triphenylene functional units alternately linked in a mesoporous hexagonal skeleton, is known as the first semiconducting COF. Here, we investigate the transport of holes as charge carriers in TP-COF through the π-stacked pyrene units with a multiscale technique, which combines classical molecular dynamics simulations, quantum chemical calculations, and carrier dynamics simulations. To efficiently estimate the charge transfer integrals from quantum chemical calculations, we developed the FMO-DFTB/LCMO approach by combining the fragment molecular orbital (FMO), density-functional tight-binding (DFTB), and linear-combination of fragment molecular orbitals (LCMO) methods. We observed that the thermal motions of TP-COF cause substantial fluctuations of the transfer integrals. To evaluate the charge carrier diffusion, we performed Ehrenfest dynamics and kinetic Monte Carlo simulations, including the fluctuations of the transfer integrals. Using both simulation approaches, we obtained high carrier mobilities of ca. 2 cm2V–1s–1. We found that the characteristics of charge transport in COFs are similar to that of oligoacene crystals, suggesting a common mechanism associated with “band-like” transport.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5]
+ Show Author Affiliations
  1. Nagoya Univ. (Japan); Univ. of Tsukuba (Japan)
  2. Nagoya Univ. (Japan)
  3. Kyoto Univ. (Japan)
  4. National Inst. of Advanced Industrial Science and Technology (AIST), Tsukuba (Japan)
  5. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Nagoya Univ. (Japan)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1659570
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 121; Journal Issue: 33; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; COF; DFTB; carrier mobility; organic semiconductor; multiscale simulation; FMO

Citation Formats

Kitoh-Nishioka, Hirotaka, Welke, Kai, Nishimoto, Yoshio, Fedorov, Dmitri G., and Irle, Stephan. Multiscale Simulations on Charge Transport in Covalent Organic Frameworks Including Dynamics of Transfer Integrals from the FMO-DFTB/LCMO Approach. United States: N. p., 2017. Web. doi:10.1021/acs.jpcc.7b05779.
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Kitoh-Nishioka, Hirotaka, Welke, Kai, Nishimoto, Yoshio, Fedorov, Dmitri G., & Irle, Stephan. Multiscale Simulations on Charge Transport in Covalent Organic Frameworks Including Dynamics of Transfer Integrals from the FMO-DFTB/LCMO Approach. United States. https://doi.org/10.1021/acs.jpcc.7b05779
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Kitoh-Nishioka, Hirotaka, Welke, Kai, Nishimoto, Yoshio, Fedorov, Dmitri G., and Irle, Stephan. Wed . "Multiscale Simulations on Charge Transport in Covalent Organic Frameworks Including Dynamics of Transfer Integrals from the FMO-DFTB/LCMO Approach". United States. https://doi.org/10.1021/acs.jpcc.7b05779. https://www.osti.gov/servlets/purl/1659570.
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@article{osti_1659570,
title = {Multiscale Simulations on Charge Transport in Covalent Organic Frameworks Including Dynamics of Transfer Integrals from the FMO-DFTB/LCMO Approach},
author = {Kitoh-Nishioka, Hirotaka and Welke, Kai and Nishimoto, Yoshio and Fedorov, Dmitri G. and Irle, Stephan},
abstractNote = {Covalent organic frameworks (COFs) are potential candidates for applications in optoelectronic devices and solar cells due to their ability to transport charge through their aromatic molecular units. The highly ordered π-conjugated TP-COF, consisting of pyrene and triphenylene functional units alternately linked in a mesoporous hexagonal skeleton, is known as the first semiconducting COF. Here, we investigate the transport of holes as charge carriers in TP-COF through the π-stacked pyrene units with a multiscale technique, which combines classical molecular dynamics simulations, quantum chemical calculations, and carrier dynamics simulations. To efficiently estimate the charge transfer integrals from quantum chemical calculations, we developed the FMO-DFTB/LCMO approach by combining the fragment molecular orbital (FMO), density-functional tight-binding (DFTB), and linear-combination of fragment molecular orbitals (LCMO) methods. We observed that the thermal motions of TP-COF cause substantial fluctuations of the transfer integrals. To evaluate the charge carrier diffusion, we performed Ehrenfest dynamics and kinetic Monte Carlo simulations, including the fluctuations of the transfer integrals. Using both simulation approaches, we obtained high carrier mobilities of ca. 2 cm2V–1s–1. We found that the characteristics of charge transport in COFs are similar to that of oligoacene crystals, suggesting a common mechanism associated with “band-like” transport.},
doi = {10.1021/acs.jpcc.7b05779},
journal = {Journal of Physical Chemistry. C},
number = 33,
volume = 121,
place = {United States},
year = {Wed Jul 19 00:00:00 EDT 2017},
month = {Wed Jul 19 00:00:00 EDT 2017}
}
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https://doi.org/10.1021/acs.jpcc.7b05779
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