TY - JOUR
T1 - Multi-scale calculation of the electric properties of organic-based devices from the molecular structure
AU - Li, Haoyuan
AU - Qiu, Yong
AU - Duan, Lian
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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.
PY - 2016/3/24
Y1 - 2016/3/24
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/621612
UR - https://linkinghub.elsevier.com/retrieve/pii/S1566119916301033
UR - http://www.scopus.com/inward/record.url?scp=84962328432&partnerID=8YFLogxK
U2 - 10.1016/j.orgel.2016.03.016
DO - 10.1016/j.orgel.2016.03.016
M3 - Article
SN - 1566-1199
VL - 33
SP - 164
EP - 171
JO - Organic Electronics
JF - Organic Electronics
ER -