Theoretical modelling of carrier transports in molecular semiconductors: molecular design of triphenylamine dimer systems

doi:10.1088/0957-4484/18/42/424029

CORC > 化学研究所 > 中国科学院化学研究所

	Theoretical modelling of carrier transports in molecular semiconductors: molecular design of triphenylamine dimer systems
	Yang, Xiaodi ; Li, Qikai ; Shuai, Zhigang
刊名	NANOTECHNOLOGY
	2007-10-24
卷号	18 期号:42
ISSN号	0957-4484
DOI	10.1088/0957-4484/18/42/424029
英文摘要	Charge transport in molecular systems and biosystems can be different from that in inorganic, rigid semiconductors. The electron-nuclear motion couplings play an important role in the former case. We have developed a theoretical scheme to employ the Marcus electron transfer theory coupled with a direct diabatic dimer model and the Brownian diffusion assumption to predict the carrier mobility for molecular materials. For triphenylamine, a typical molecular transport material, the design strategies regarding the formation a cyclic or a linear dimer are evaluated from theoretical calculations for the carrier mobility. We made a comparison between the mobility and the electrical polarizability. It is found that in the case of triphenylamine dimer, these two quantities have different trends. The fact that the macrocycle possesses higher mobility but lower polarizability than the linear chain is due to the difference in the reorganization energy. The theoretical predicted temperature dependences are analysed within the hopping mechanism. The calculated room-temperature mobilities are in reasonable agreement with experimental values.
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000249735800030
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/62137]
专题	中国科学院化学研究所
通讯作者	Shuai, Zhigang
作者单位	1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Key Lab Organ Solids, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Yang, Xiaodi,Li, Qikai,Shuai, Zhigang. Theoretical modelling of carrier transports in molecular semiconductors: molecular design of triphenylamine dimer systems[J]. NANOTECHNOLOGY,2007,18(42).
APA	Yang, Xiaodi,Li, Qikai,&Shuai, Zhigang.(2007).Theoretical modelling of carrier transports in molecular semiconductors: molecular design of triphenylamine dimer systems.NANOTECHNOLOGY,18(42).
MLA	Yang, Xiaodi,et al."Theoretical modelling of carrier transports in molecular semiconductors: molecular design of triphenylamine dimer systems".NANOTECHNOLOGY 18.42(2007).