具有超高极化性的铁电有机分子晶体的设计
1Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln , Lincoln, Nebraska 68588, United States.
Journal of the American Chemical Society
|April 11, 2014
概括
新的铁电有机晶体基于四iafulvalene (TTF) 和 pyromellitic diimide (PMDI) 的设计使用计算方法. 这些晶体表现出高的自发偏振,与当前最先进的材料相比或超过.
科学领域:
- 材料科学 材料科学 材料科学
- 晶体学 晶体学是指结晶学.
- 有机电子 有机电子
背景情况:
- 室温铁电超分子电荷转移复合体提供了有前途的应用.
- 甲 (TTF) 和 pyromellitic diimide (PMDI) 是这些材料中的关键图案.
- 现有的有机铁电材料在极化值方面存在局限性.
研究的目的:
- 设计新的铁电两元有机分子晶体.
- 使用计算方法探索能量有利的包装结构.
- 为了实现潜在应用的高自发偏振.
主要方法:
- 采用了结合多态预测和密度函数理论 (DFT) 几何优化的计算方法.
- 为基于TFT和PMDI的晶体生成并过了数以万计的包装结构.
- 确定了具有空间组P21的稳定晶体结构,并计算了自发极化.
主要成果:
- 设计了三种新的铁电有机分子晶体,具有高到超高的自发偏振 (23-127μC/cm2).
- 达到与最先进的有机超分子系统相比或超过的两极分化.
- 证明铁电极化对原子位置敏感,使极性逆转和电子贡献成为可能.
结论:
- 设计的基于TFT和PMDI的晶体显示了室温铁电应用的巨大潜力.
- 基于电荷转移复合体的铁电材料的计算机辅助设计是一个有价值的策略.
- 这些发现可以加速发现新的"排位式"铁电有机晶体.
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