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

Li, Haoyuan; Qiu, Yong; Duan, Lian

Type

Article

Authors

Li, Haoyuan

Qiu, Yong
Duan, Lian

KAUST Department

Physical Sciences and Engineering (PSE) Division
KAUST Solar Center (KSC)

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

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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.