Citation: Tie-Chao Jiang, Zhong-Yu Wang, Bei-Bei Du, Shan-Shan Zhao. Theoretical characterization of hole mobility in BTBPD[J]. Chinese Chemical Letters, ;2013, 24(10): 945-948. shu

Theoretical characterization of hole mobility in BTBPD

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a China-Japan Union Hospital of Jilin University, Jilin University, Changchun 130033, China;
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b State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130024, China

Corresponding author: Tie-Chao Jiang,
Received Date: 30 March 2013
Available Online: 28 May 2013
Fund Project: the Project of Science and Technology of Jilin Province (No. 201115094). (No. 09C26212203285)

(E)-5,5'-Bis(5-(benzo[b]thiophen-2-yl)thiophen-2-yl)-1,1'-bis(2-ethylhexyl)-[3,3'-bipyrrolylidene]-2,2'(1H,1'H)-dione (BTBPD) has been reported by Zhang and co-workers. To further understand the charge-transporting nature of BTBPD, the density-functional theory (DFT) and the Marcus charge transfer theory were performed. The character of the frontiermolecular orbitals, reorganization energies and transfer integrals in different directions were considered in details. The results revealed that the BTBPD has high hole transport efficiency (μ = 0.29 cm² V^-1 s^-1). The intermolecular π-π interaction and S…S interaction provide the holes transport channels.
- BTBPD,
- DFT,
- Marcus charge transport theory
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沈阳化工大学材料科学与工程学院沈阳 110142