期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 13, 期 13, 页码 5642-5650出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cp01016b
关键词
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资金
- National Natural Science Foundation of China [20733006, 20873157, 20903101]
- Chinese Academy of Science
- key laboratory for new molecule material design and function of Tianshui Normal University
We calculated the hole and electron mobilities of tetrathiafulvalene (TTF) derivative crystals using first-principles calculations and the Marcus theory of electron transfer. The hole and electron reorganization energies were found to decrease with the extension of pi-conjugated orbitals. The calculated hole mobilities of TTF, dibenzo-tetrathiafulvalene (DB-TTF), and dinaphtho-tetrathiafulvalene (DN-TTF) agree well with the experimental results. In addition, with the increase of the number of benzene rings attached to the TTF skeleton, the hole mobilities decrease and the electron mobilities increase. The calculated electron mobility of dianthro-tetrathiafulvalene (DA-TTF) based on a virtual crystal structure is much larger than the hole one due to the small electron reorganization energy and large electron coupling. This suggests that the charge transfer properties of the TTF derivatives can be modified when the number of aromatic rings on TTF skeleton increases.
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