固态秩序和充电流动性在 [5]-至 [12]环烯中
Janice B Lin1, Evan R Darzi1,2, Ramesh Jasti2
1Department of Chemistry and Biochemistry , University of California , Los Angeles , California 90095 , United States.
Journal of the American Chemical Society
|December 14, 2018
概括
我们通过计算研究了环烯 ([n]CPPs), 发现更大的环形增强了洞的移动性. 这些发现对于开发新的有机电子材料至关重要.
科学领域:
- 计算化学
- 材料科学
- 有机电子产品
背景情况:
- 环烯 ([n]CPPs) 是富勒烯和碳纳米管的结构组成部分.
- 对于先进的材料来说, 了解它们的中等尺度形态和电荷传输是关键.
研究的目的:
- 通过计算来研究CPP中环尺寸,形态和电荷传输之间的关系.
- 确定结构性质如何影响电荷载体的移动性和重组能量.
主要方法:
- 对中等尺度形态的分子动力学模拟.
- 电子属性的密度函数理论.
- 动力蒙特卡洛模拟电荷载体的移动性
主要成果:
- 内分子稳定性增加,而分子间稳定性随着CPP环大小的增加而下降.
- 重组能量随着n的增加而减少,而电荷转移合仍然很弱.
- 孔的移动性随着系统的大小而增加,缩放为n^4,在无序的CPP中达到2cm^2/V·s.
结论:
- 重组能量和洞的移动性之间存在强烈的反向相关性 (μ ~ λ^-4).
- 在较大的CPP中轨道移位会导致重组能量和电子合减少.
- 对于高性能有机电子应用来说,CPP非常有前途.
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