ICCAS OpenIR
Influences of crystal structures and molecular sizes on the charge mobility of organic semiconductors: Oligothiophenes
Yang, Xiaodi1; Wang, Linjun1; Wang, Caili1; Long, Wei1; Shuai, Zhigang1,2
2008-05-13
Source PublicationCHEMISTRY OF MATERIALS
ISSN0897-4756
Volume20Issue:9Pages:3205-3211
AbstractBoth crystal packing and molecular size have strong influences on the charge mobility for organic semiconductors. The crystal structures for oligothiophene (nT) can be roughly classified into two types: the Z = 2 (two molecules in one unit cell) or high temperature (HT) phase and the Z = 4 or low temperature (LT) phase. Through first-principles calculations within the Marcus electron transfer theory coupled with random walk simulation for room temperature charge diffusion constants, we found that the hole mobility of the HT phase is about 3-4 times larger than that of the LT phase because the molecular packing in the HT phase favors the hole transfer (i.e., the frontier orbital wave function phases of the dimer are constructive, which tends to maximize the overlap), while for the LT phase, the molecules are packed in a position that reduces the intermolecular orbital overlap due to phase cancellation. As the molecular size increases from 2T to 8T, the hole mobility tends to increase because the reorganization energy decreases with the chain length.
DOI10.1021/cm8002172
Indexed BySCI
Language英语
WOS IDWOS:000255623400059
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:240[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/63438
Collection中国科学院化学研究所
Corresponding AuthorShuai, Zhigang
Affiliation1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Key Lab Organ Solids, Beijing 100190, Peoples R China
2.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China
Recommended Citation
GB/T 7714
Yang, Xiaodi,Wang, Linjun,Wang, Caili,et al. Influences of crystal structures and molecular sizes on the charge mobility of organic semiconductors: Oligothiophenes[J]. CHEMISTRY OF MATERIALS,2008,20(9):3205-3211.
APA Yang, Xiaodi,Wang, Linjun,Wang, Caili,Long, Wei,&Shuai, Zhigang.(2008).Influences of crystal structures and molecular sizes on the charge mobility of organic semiconductors: Oligothiophenes.CHEMISTRY OF MATERIALS,20(9),3205-3211.
MLA Yang, Xiaodi,et al."Influences of crystal structures and molecular sizes on the charge mobility of organic semiconductors: Oligothiophenes".CHEMISTRY OF MATERIALS 20.9(2008):3205-3211.
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