ICCAS OpenIR
Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene
Nan, Guangjun1; Yang, Xiaodi1; Wang, Linjun1; Shuai, Zhigang1,2; Zhao, Yi3,4
2009-03-01
Source PublicationPHYSICAL REVIEW B
ISSN1098-0121
Volume79Issue:11
AbstractThe mechanism of charge transport in organic materials is still controversial from both experimental and theoretical perspectives. At room temperature, molecular deformations interact strongly with the charge carrier both through intermolecular and intramolecular phonons, suggesting a thermally activated hopping mechanism as described by the Marcus electron transfer theory. However, several experimental measurements have indicated that the electronic transport behaves in a "bandlike" manner, as indicated by a decrease in mobility with increasing temperature, in contradiction to the Marcus description. Bandlike first-principles calculations based on the Holstein-Peierls model tend to overestimate the charge mobility by about 2 orders of magnitude. Here, a hopping model is derived that not only quantitatively describes the charge mobility but also explains the observed bandlike behavior. This model uses the quantum version of charge-transfer theory coupled with a random-walk simulation of charge diffusion. The results bridge the gap between the two extreme mechanisms. This first-principles method predicts the room-temperature hole mobilities to be 2.4, 2.0, and 0.67 cm(2)/V s, for rubrene, pentacene, and tetracene, respectively, in good agreement with experiment.
KeywordAb Initio Calculations Hole Mobility Hopping Conduction Organic Semiconductors Random Processes
DOI10.1103/PhysRevB.79.115203
Indexed BySCI
Language英语
WOS IDWOS:000264768900071
PublisherAMER PHYSICAL SOC
Citation statistics
Cited Times:186[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/65896
Collection中国科学院化学研究所
Corresponding AuthorShuai, Zhigang
Affiliation1.Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China
2.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China
3.Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China
4.Xiamen Univ, Dept Chem, Xiamen 361005, Peoples R China
Recommended Citation
GB/T 7714
Nan, Guangjun,Yang, Xiaodi,Wang, Linjun,et al. Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene[J]. PHYSICAL REVIEW B,2009,79(11).
APA Nan, Guangjun,Yang, Xiaodi,Wang, Linjun,Shuai, Zhigang,&Zhao, Yi.(2009).Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene.PHYSICAL REVIEW B,79(11).
MLA Nan, Guangjun,et al."Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene".PHYSICAL REVIEW B 79.11(2009).
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Nan, Guangjun]'s Articles
[Yang, Xiaodi]'s Articles
[Wang, Linjun]'s Articles
Baidu academic
Similar articles in Baidu academic
[Nan, Guangjun]'s Articles
[Yang, Xiaodi]'s Articles
[Wang, Linjun]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Nan, Guangjun]'s Articles
[Yang, Xiaodi]'s Articles
[Wang, Linjun]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.