聚3,4-乙烯二氧化硫烯 (PEDOT) 的电子演变:从孤立链到原始和高度杂的晶体
Eung-Gun Kim1, Jean-Luc Brédas
1School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
Journal of the American Chemical Society
|December 5, 2008
概括
密度函数理论揭示了乙二氧化乙烯的替代平面化了多基骨架,而链间相互作用显著影响了原始多3,4-乙二氧化乙烯 (PEDOT) 晶体中的电荷载体质量.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 凝聚物质物理学 凝聚物质物理学
背景情况:
- 聚3,4-乙烯二氧化硫 (PEDOT) 是有机电子产品的关键合聚合物.
- 它的复杂形态学对理解和理论方法有限.
- 作为一个孔注入/运输层,PEDOT被广泛使用.
研究的目的:
- 为了全面了解PEDOT的电子和几何结构.
- 为了研究孤立的链条和原始/兴奋剂散装阶段.
- 为了澄清乙二氧化替代和链间相互作用的影响.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 基于晶体学数据的精细结构模型.
- 孤立链和散装阶段 (原始和化) 的分析.
主要成果:
- 乙二氧化乙烯的替换使PEDOT骨干平面化,减少带隙,主要是通过价值带不稳定.
- 纯净的PEDOT晶体表现出一个单临床的板状结构,带有倾斜的pi-stack.
- 链间相互作用主导电荷载体有效质量,使电子比原始晶体中的孔更轻.
- 酸合PEDOT (PEDOT:Tos) 行为像一个2D类金属,具有修订的单元细胞结构.
- 兴奋剂消除了链内部的倾向.
结论:
- DFT提供了对PEDOT电子和几何性质的全面了解.
- 链间相互作用对于PEDOT中的电荷传输至关重要.
- PEDOT:Tos是一个有前途的二维类金属阳极材料,有可能取代氧化物.
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