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

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• 作者：Chin-Kuen Tai (1)
  Pao-Ling Yeh (2)
  Chun-Chi Chang (1)
  Wen-Hao Chen (1)
  Rong-Hou Wu (2)
  Yu-Ma Chou (3)
  Bo-Cheng Wang (1)
  
• 关键词：Low band gap polymer ; PTH ; PTs ; PBC–DFT method
• 刊名：Research on Chemical Intermediates
• 出版年：2014
• 出版时间：July 2014
• 年：2014
• 卷：40
• 期：6
• 页码：2355-2362
• 全文大小：
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• 作者单位：Chin-Kuen Tai (1)
  Pao-Ling Yeh (2)
  Chun-Chi Chang (1)
  Wen-Hao Chen (1)
  Rong-Hou Wu (2)
  Yu-Ma Chou (3)
  Bo-Cheng Wang (1)
  
  1. Department of Chemistry, Tamkang University, Tamsui, 251, Taiwan
  2. Department of Computer and Communication Engineering, St John’s University, Tamsui, 251, Taiwan
  3. Department of Physics, Chinese Culture University, Taipei, 110, Taiwan
  
• ISSN：1568-5675

文摘

Recently, the organic synthesis and electronic device applications of π-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 π-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 HOMOsub>, E LUMOsub>, and E gsub>?=?E LUMOsub>???em class="a-plus-plus">E HOMOsub>) 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 (CH3sub>- C6sub>H13sub>- OH- Cl- OCH3sub>- and CHO- and electron-withdrawing groups (Cl- CHO- CN- NO2sub>- CF3sub>- 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.