A theoretical investigation of low energy band gap polymers: polythiophene systems

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题名:	A theoretical investigation of low energy band gap polymers: polythiophene systems
作者:	Tai, Chin-Kuen Yeh, Pao-Ling Chang, Chun-Chi Chen, Wen-Hao Wu, Rong-Hou Chou, Yu-Ma Wang, Bo-Cheng
贡献者:	物理學系
关键词:	Low band gap polymer PTH PTs PBC-DFT method
日期:	2014-07
上传时间:	2015-01-26 09:15:01 (UTC+8)
摘要:	Recently, the organic synthesis and electronic device applications of pi-conjugated polymer-based materials with low energy band gap (below 2 eV) and high values of incident photon to current efficiency have been presented. In the present study, the physical properties of polythiophene (PTH) and its derivative systems (PTs) were investigated as pi-conjugated low energy band gap polymers. Density functional theory with periodic boundary condition (PBC), the B3LYP functional, and the 6-31G(d) basis set was applied to determine their geometric and electronic structures and corresponding energies (E (HOMO), E (LUMO), and E (g) = E (LUMO) - E (HOMO)) from the monomer of thiophene and its derivatives for one-dimensional (1D) extension to polymer. The effects of 3-substitution in PTs including electron-donating (CH3-, C6H13-, OH-, Cl-, OCH3-, and CHO-) and electron-withdrawing groups (Cl-, CHO-, CN-, NO2-, CF3-, and COOH-) compared with PTH were investigated. According to the calculation results, PTs with electron-donating and electron-withdrawing substituents should exhibit red- and blue-shifts, respectively, compared with PTH. These calculation results show good agreement with experimental data and provide further information for molecular design considerations.
關聯:	RESEARCH ON CHEMICAL INTERMEDIATES 卷: 40 期: 6 頁碼: 2355-2362 特刊: SI
显示于类别:	[光電物理系] 期刊論文

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