Change search
ReferencesLink to record
Permanent link

Direct link
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
Show others and affiliations
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
URN: urn:nbn:se:kth:diva-150924DOI: 10.1007/s00214-014-1551-0ISI: 000340459100001ScopusID: 2-s2.0-84956806958OAI: diva2:746276

QC 20140912

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

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Lin, LiliLi, XinTian, GuangjunLuo, Yi
By organisation
Theoretical Chemistry and Biology
In the same journal
Theoretical Chemistry accounts
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 47 hits
ReferencesLink to record
Permanent link

Direct link