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

Handle URI:
http://hdl.handle.net/10754/621612
Title:
Multi-scale calculation of the electric properties of organic-based devices from the molecular structure
Authors:
Li, Haoyuan ( 0000-0002-2469-5842 ) ; Qiu, Yong; Duan, Lian
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Solar and Photovoltaic Engineering Research Center (SPERC)
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.
Publisher:
Elsevier BV
Journal:
Organic Electronics
Issue Date:
24-Mar-2016
DOI:
10.1016/j.orgel.2016.03.016
Type:
Article
ISSN:
1566-1199
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.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Solar and Photovoltaic Engineering Research Center (SPERC)

Full metadata record

DC FieldValue Language
dc.contributor.authorLi, Haoyuanen
dc.contributor.authorQiu, Yongen
dc.contributor.authorDuan, Lianen
dc.date.accessioned2016-11-03T08:33:20Z-
dc.date.available2016-11-03T08:33:20Z-
dc.date.issued2016-03-24en
dc.identifier.citationLi 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.en
dc.identifier.issn1566-1199en
dc.identifier.doi10.1016/j.orgel.2016.03.016en
dc.identifier.urihttp://hdl.handle.net/10754/621612-
dc.description.abstractA 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.en
dc.description.sponsorshipWe 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.en
dc.publisherElsevier BVen
dc.subjectAmorphous materialsen
dc.subjectCharge mobilityen
dc.subjectHole-only deviceen
dc.subjectMonte Carlo simulationsen
dc.subjectNon-adiabatic molecular dynamicsen
dc.subjectOrganic semiconductorsen
dc.titleMulti-scale calculation of the electric properties of organic-based devices from the molecular structureen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentSolar and Photovoltaic Engineering Research Center (SPERC)en
dc.identifier.journalOrganic Electronicsen
dc.contributor.institutionKey Lab of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Department of Chemistry, Tsinghua University, Beijing, Chinaen
kaust.authorLi, Haoyuanen
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