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    Multi-scale calculation of the electric properties of organic-based devices from the molecular structure

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    Type
    Article
    Authors
    Li, Haoyuan cc
    Qiu, Yong
    Duan, Lian
    KAUST Department
    KAUST Solar Center (KSC)
    Physical Science and Engineering (PSE) Division
    Date
    2016-03-24
    Online Publication Date
    2016-03-24
    Print Publication Date
    2016-06
    Permanent link to this record
    http://hdl.handle.net/10754/621612
    
    Metadata
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    Abstract
    A method is proposed to calculate the electric properties of organic-based devices from the molecular structure. The charge transfer rate is obtained using non-adiabatic molecular dynamics. The organic film in the device is modeled using the snapshots from the dynamic trajectory of the simulated molecular system. Kinetic Monte Carlo simulations are carried out to calculate the current characteristics. A widely used hole-transporting material, N,N′-diphenyl-N,N′-bis(1-naphthyl)-1,1′-biphenyl-4,4′-diamine (NPB) is studied as an application of this method, and the properties of its hole-only device are investigated. The calculated current densities and dependence on the applied voltage without an injection barrier are close to those obtained by the Mott-Gurney equation. The results with injection barriers are also in good agreement with experiment. This method can be used to aid the design of molecules and guide the optimization of devices. © 2016 Elsevier B.V. All rights reserved.
    Citation
    Li H, Qiu Y, Duan L (2016) Multi-scale calculation of the electric properties of organic-based devices from the molecular structure. Organic Electronics 33: 164–171. Available: http://dx.doi.org/10.1016/j.orgel.2016.03.016.
    Sponsors
    We would like to thank the National Natural Science Foundation of China (Grant No. 51525304 & 51173096) and the National Key Basic Research and Development Program of China (Grant No. 2015CB655002) for financial support. We are grateful to Dr. Zhen Cao, Dr. Yuan Li and Prof. Jean-Luc Bredas for a critical reading of the manuscript and helpful discussions. The computation in this research was performed on the "Explorer 100" cluster system of Tsinghua National Laboratory for Information Science and Technology. This work was also supported by CAS Interdisciplinary Innovation Team.
    Publisher
    Elsevier BV
    Journal
    Organic Electronics
    DOI
    10.1016/j.orgel.2016.03.016
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.orgel.2016.03.016
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; KAUST Solar Center (KSC)

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