提供者-接受者结合有机聚合物的电子特性和光学光谱
Chandra Shekar Sarap1, Yashpal Singh1, John Michael Lane1
1Dave C. Swalm School of Chemical Engineering and Center for Advanced Vehicular Systems, Mississippi State University, Mississippi State, MS, 39762, USA.
Scientific reports
|December 7, 2023
概括
具有小带间隙的捐赠者-接受者 (D-A) 聚合物是先进电子学的关键. 开的D-A聚合物具有更高的介电常数,这对于超级电容和有机电子等应用至关重要.
科学领域:
- 材料科学 材料科学 材料科学
- 有机电子 有机电子
- 计算化学的计算化学
背景情况:
- 结合的供体-接受体 (D-A) 聚合物对于电子,自旋和能量采集设备至关重要.
- 了解小带间隙DA聚合物的电子结构对于下一代技术至关重要.
研究的目的:
- 为了研究基于环达提奥芬的DA聚合物的电子结构和光学光谱.
- 探索受体单元和化学替代物对聚合物特性的影响.
主要方法:
- 使用密度函数理论 (DFT) 和基于G[公式:见文本]W[公式:见文本]近似的Bethe-Salpeter方程 (BSE).
- 分析了封闭/开放D-A聚合物的结构变化,电子,光学和介电行为.
主要成果:
- 计算的第一个激子峰值与实验光学间隙很好地对齐.
- 开的D-A聚合物与封闭的D-A聚合物相比,具有更高的介电常数.
- 聚cyclopentadithiophene-thiophenylthiadiazoloquinoxaline (PCPDT-TTQ) 的高介电常数有助于其在n型法拉代超级电容器中的性能.
结论:
- 具有高介电常数的D-A聚合物显示出储能和有机电子技术的巨大潜力.
- 这些材料对包括介电薄膜和先进电子设备在内的应用有前途.
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