理论上研究了不同晶体相中的寡合体的分子排序,准晶性和电荷流动性
Ilhan Yavuz1, Blanton N Martin, Jiyong Park
1Department of Chemistry and Biochemistry, University of California , Los Angeles, California 90095, United States.
Journal of the American Chemical Society
|February 7, 2015
概括
计算研究表明,完美的晶体模型可以准确地预测有序有机半导体中的孔移动性. 然而,薄膜有机半导体需要考虑热和能量失调,以便精确地预测电荷传输.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 有机电子 有机电子
背景情况:
- 了解分子排序和电荷传输对于设计有机半导体至关重要.
- 合寡合物是有机电子设备的关键材料.
研究的目的:
- 通过计算来研究22个结合的寡合体中的分子排序和电荷传输.
- 评估不同级别的混乱对收费运输预测的影响.
- 开发一种可靠的方法来计算晶体和薄膜有机半导体的孔移动性.
主要方法:
- 分子动力学 (MD) 模拟以平衡晶体形态.
- 计算对晶体秩序参数 (g) 以量化结构秩序.
- 动力蒙特卡洛模拟使用马库斯理论的电荷转移率.
- 三种理论模型的比较,有不同的乱 (完美晶体,热乱,热+能量乱).
主要成果:
- 完美的晶体模型准确地预测了有序的晶体有机半导体的孔流动性.
- 对于具有短距离顺序的薄膜形态,将热和能量障碍结合起来对于准确的孔移动性计算至关重要.
- 引入了一个错误函数来验证对实验洞移动性的计算值.
结论:
- 理论模型的选择显著影响了收费运输预测的准确性.
- 准确的无序建模对于理解有机半导体形态不那么有序的电荷传输至关重要.
- 这项研究提供了关于分子结构,混乱和电荷传输特性之间的相互作用的见解.
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