ICCAS OpenIR
n-Type Charge Transport and Mobility of Fluorinated Perylene Bisimide Semiconductors
Di Donato, Eugenio1,2; Fornari, Rocco P.1,2; Di Motta, Simone1,2; Li, Yan3; Wang, Zhaohui3; Negri, Fabrizia1,2
2010-04-29
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
ISSN1520-6106
Volume114Issue:16Pages:5327-5334
AbstractThe intramolecular and intermolecular charge transport parameters are evaluated quantum chemically for three fluorinated derivatives of perylene bisimide (PBI) semiconductors, two of which feature a twisted PBI core. Charge transfer rates are computed within the Marcus-Levich-Jortner formalism including a single effective mode treated quantum mechanically and are injected in a kinetic Monte Carlo scheme to propagate the charge carrier in the crystal and to estimate charge mobilities at room temperature. The relative order of computed mobilities agrees with the observed trend, and the largest mobility is computed for the planar PBI derivative. It is suggested that thermally induced disorder effects should contribute considerably to the observed large mobility of the planar PBI derivative, while a retardation effect induced by the presence of alternating slow and fast jumps along pi-stacked PBI columns is responsible for the lower mobilities of the two twisted derivatives. The computed parameters reveal the subtle interplay between intramolecular and intermolecular contributions to the charge carrier propagation in these organic semiconductors and may guide the design of more efficient architectures.
DOI10.1021/jp101040r
Indexed BySCI
Language英语
WOS IDWOS:000276889100015
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:53[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/68888
Collection中国科学院化学研究所
Corresponding AuthorNegri, Fabrizia
Affiliation1.Univ Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy
2.INSTM, UdR Bologna, Bologna, Italy
3.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Key Lab Organ Solids, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Di Donato, Eugenio,Fornari, Rocco P.,Di Motta, Simone,et al. n-Type Charge Transport and Mobility of Fluorinated Perylene Bisimide Semiconductors[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2010,114(16):5327-5334.
APA Di Donato, Eugenio,Fornari, Rocco P.,Di Motta, Simone,Li, Yan,Wang, Zhaohui,&Negri, Fabrizia.(2010).n-Type Charge Transport and Mobility of Fluorinated Perylene Bisimide Semiconductors.JOURNAL OF PHYSICAL CHEMISTRY B,114(16),5327-5334.
MLA Di Donato, Eugenio,et al."n-Type Charge Transport and Mobility of Fluorinated Perylene Bisimide Semiconductors".JOURNAL OF PHYSICAL CHEMISTRY B 114.16(2010):5327-5334.
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