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First-principles investigations on the anisotropic charge transport in 4,4 '-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1 '-biphenyl single crystal
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Shandong Normal Univ, Coll Phys & Elect, China.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-6508-8355
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-3915-300X
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2014 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 133, no 9, 1551- p.Article in journal (Refereed) Published
Abstract [en]

We applied the master equation method to investigate the anisotropic transport property of the 4,4'-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1'-biphenyl molecular crystal based on first-principles calculation. It is found that the hole mobility has the largest value along the [100] direction, while electrons have the best transport property along the [010] direction. The anisotropic transport property was found to have close relationship with the charge transfer integral which is determined by the molecular stacking network in the crystals as well as the intermolecular frontier orbital overlap. In addition, the effect of the charge carrier density and the electronic field on the charge transport was also studied, and little effect was found except that the density is larger than 0.01 and the electronic field is increased to 1.0 x 106 V/cm. The kinetic Monte Carlo simulation method has also been used to study the anisotropic charge transport property, and consistent results were obtained as with the master equation method.

Place, publisher, year, edition, pages
2014. Vol. 133, no 9, 1551- p.
Keyword [en]
Organic electronics, Carrier mobility, Charge transfer, Master equation, Crystal anisotropy
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-150924DOI: 10.1007/s00214-014-1551-0ISI: 000340459100001Scopus ID: 2-s2.0-84956806958OAI: oai:DiVA.org:kth-150924DiVA: diva2:746276
Note

QC 20140912

Available from: 2014-09-12 Created: 2014-09-11 Last updated: 2017-12-05Bibliographically approved

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Li, XinTian, GuangjunLuo, Yi

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