Theoretical study of the charge carrier mobilities of the molecular materials tetrathiafulvalene (TTF) and 2,5-bis(1,3-dithiolan-2-ylidene)-1,3,4,6-tetrathiapentalene (BDH-TTP)

doi:10.1007/s11426-012-4738-z

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	Theoretical study of the charge carrier mobilities of the molecular materials tetrathiafulvalene (TTF) and 2,5-bis(1,3-dithiolan-2-ylidene)-1,3,4,6-tetrathiapentalene (BDH-TTP)
	Li HuiXue 1; Wang XiaoFeng 1; Li ZhiFeng 1; Zheng RenHui 2; Zhu YuanCheng 1
刊名	SCIENCE CHINA-CHEMISTRY
	2012-10-01
卷号	55 期号:10 页码:2176-2185
关键词	Theoretical Study Charge Carrier Mobilities Ttf Bdh-ttp
ISSN号	1674-7291
DOI	10.1007/s11426-012-4738-z
英文摘要	Tetrathiafulvalene (TTF) is a kind of fused ring aromatic compound containing four sulfur atoms in one molecule, which is well known as a charge transport material. In order to calculate the charge mobility of this semiconductor, Marcus electron transfer theory and the embedded model, which can give small intramolecular reorganization energies, were employed. The calculated results were in good agreement with the experimental values, so the above computing model is appropriate to assess the electrical property of TTF. On this basis, we predicted the charge mobility of 2,5-bis(1,3-dithiolan-2-ylidene)-1,3,4,6-tetrathiapentalene (BDH-TTP) crystals, for which the molecular structure is similar to TTF. The calculated results indicated that BDH-TTP is a p-type material, which has a better performance than TTF in hole transfer due to larger hole coupling and the smaller hole injection barrier. In addition, the direct coupling (DC) and the site energy correction (SEC) methods were used to calculate the charge transfer integrals. Although the results were slightly different, the qualitative trends were the same. Furthermore we took into account the anisotropic transfer properties of TTF and BDH-TTF, since obviously the mobilities along one dimension are larger than those along three dimensions. Finally, natural bond orbital analysis was used to study the interactions in all of the dimers.
语种	英语
出版者	SCIENCE PRESS
WOS记录号	WOS:000309590000022
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/48853]
专题	中国科学院化学研究所
通讯作者	Li HuiXue
作者单位	1.Tianshui Normal Univ, Coll Life Sci & Chem, Tianshui 741001, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Li HuiXue,Wang XiaoFeng,Li ZhiFeng,et al. Theoretical study of the charge carrier mobilities of the molecular materials tetrathiafulvalene (TTF) and 2,5-bis(1,3-dithiolan-2-ylidene)-1,3,4,6-tetrathiapentalene (BDH-TTP)[J]. SCIENCE CHINA-CHEMISTRY,2012,55(10):2176-2185.
APA	Li HuiXue,Wang XiaoFeng,Li ZhiFeng,Zheng RenHui,&Zhu YuanCheng.(2012).Theoretical study of the charge carrier mobilities of the molecular materials tetrathiafulvalene (TTF) and 2,5-bis(1,3-dithiolan-2-ylidene)-1,3,4,6-tetrathiapentalene (BDH-TTP).SCIENCE CHINA-CHEMISTRY,55(10),2176-2185.
MLA	Li HuiXue,et al."Theoretical study of the charge carrier mobilities of the molecular materials tetrathiafulvalene (TTF) and 2,5-bis(1,3-dithiolan-2-ylidene)-1,3,4,6-tetrathiapentalene (BDH-TTP)".SCIENCE CHINA-CHEMISTRY 55.10(2012):2176-2185.