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)

作     者：LI HuiXue WANG XiaoFeng LI ZhiFeng ZHENG RenHui ZHU YuanCheng 

作者机构：College of Life Science and ChemistryTianshui Normal UniversityTianshui 741001China State Key Laboratory for Structural Chemistry of Unstable and Stable Species Beijing National Laboratory for Molecular Sciences Institute of ChemistryChinese Academy of SciencesBeijing 100190China 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2012年第55卷第10期

页      面：2176-2185页

核心收录：

学科分类：080903[工学-微电子学与固体电子学] 081704[工学-应用化学] 07[理学] 0809[工学-电子科学与技术（可授工学、理学学位）] 08[工学] 0817[工学-化学工程与技术] 070305[理学-高分子化学与物理] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 

基　　金：supported by the Key Laboratory for New Molecule Material Design Function of Tianshui Normal University the Scientific Research Projects of Middle-aged Young Researchers in Tianshui Normal University (TSA1116) the National Natural Science Foundation of China (21071110) the Fund of the Educational Commission of Gansu Province (1108-03) 

主　　题：载流子迁移率 四硫富瓦烯 高分子材料 电荷转移 TTF 自然键轨道分析 计算结果 芳香族化合物 

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.