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 HuiXue1; Wang XiaoFeng1; Li ZhiFeng1; Zheng RenHui2; Zhu YuanCheng1 | |
刊名 | SCIENCE CHINA-CHEMISTRY
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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. |
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