电子极化对分子有机半导体中电荷传输参数的影响
Edward F Valeev1, Veaceslav Coropceanu, Demetrio A da Silva Filho
1School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA. edward.valeev@gatech.edu
Journal of the American Chemical Society
|July 27, 2006
概括
有机物质中的电荷传输是标准方法不准确地预测的. 极化效应,经常被忽视,显著改变网站能量和转移积分,即使在简单的分子晶体.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 计算化学的计算化学
背景情况:
- 在有机物质中的理论电荷传输研究通常使用"能量分成二分体"的方法.
- 这种方法假设从单体/二极体计算的运输参数可转移到扩展系统.
研究的目的:
- 调查极化效应对有机材料中电荷传输参数的影响.
- 评估参数从二度到扩展系统的可转移性,考虑到极化.
主要方法:
- 在理论研究中使用了"能量分裂在二次元"的方法.
- 计算了乙烯和五二聚体和扩展系统的位置能量和转移积分.
- 分析了电子极化的影响,特别是静电贡献.
主要成果:
- 由于偏振效应,证明了从二次元转移到扩展系统的参数可转移性失败.
- 表明忽视两极化导致错误的转移积分值和趋势.
- 观察到二次体和扩展系统之间站点能量差异的显著变化 (例如,五烯堆增加30%).
结论:
- 电子极化显著影响有机分子晶体中的电荷传输参数.
- "能量分裂在二次元"方法需要仔细考虑两极分化,以便在扩展系统中准确预测.
- 使用局部化单体轨道直接计算的转移积分显示了二元和扩展系统之间的更好的相似性.
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