Citation: DUAN Gui-Hua, GAO Hong-Ze, WANG Li-Juan, ZHANG Hou-Yu, MA Yu-Guang. Charge Transport Properties of Anthracene Derivatives[J]. Acta Physico-Chimica Sinica, ;2010, 26(08): 2292-2297. doi: 10.3866/PKU.WHXB20100813 shu

Charge Transport Properties of Anthracene Derivatives

1.
1. State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, P. R. China;
2. Fundamental Department, Chinese People's Armed Police Force Academy, Langfang 065000, Hebei Province, P. R. China

Received Date: 22 February 2010
Available Online: 11 June 2010
Fund Project: 国家自然科学基金(20603013) (20603013)国家重点基础研究发展规划项目(973) (2009CB623605)资助 (973) (2009CB623605)

The molecular geometries, electronic structures, reorganization energies, and charge transfer integrals of three anthracene derivatives {2,6-bis[2-(4-pentylphenyl)vinyl]anthracene, DPPVAnt; 2,6-bis-thiophene anthracene, DTAnt; 2,6-bis[2-hexylthiophene]anthracene, DHTAnt} were investigated by density functional theory at the B3LYP/6-31G(d) level. Their mobilities at room temperature were estimated using Einstein relations and compared with the calculated mobility of anthracene. DPPVAnt is a od hole-transporting material with a hole mobility as high as 0.49 cm2·V^-1·s^-1; DHTAnt is an electron-transporting material with an electron mobility of about 0.12 cm2·V^-1·s^-1; DTAnt is a bipolar material with its hole and electron mobilities being 0.069 and 0.060 cm2·V^-1·s^-1, respectively. The calculated mobilities were of the same magnitude as those obtained by experimental measurements. The reorganization energies for the electrons of the three derivatives are almost the same as that for anthracene but the reorganization energies for the holes of the three derivatives are larger than that of anthracene and they follow the order: anthracene
- Density functional theory,
- Anthracene derivative,
- Mobility,
- Charge transport,
- Molecular reorganization energy
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