• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Theoretical study of charge-transport and optical properties of indeno[1,2-b]fluorene-6,12-dionebased semiconducting materials
【24h】

Theoretical study of charge-transport and optical properties of indeno[1,2-b]fluorene-6,12-dionebased semiconducting materials

机译：Indeno芴-6,12-二酮基础的电荷运输和光学性能的理论研究[1,2-B]

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The conducting and optical properties of a series of indeno[1,2-b]fluorene-6,12- dione (IFD)-based molecules have been systematically studied and the influences of butyl, butylthio and dibutylamino substituents on the reorganization energies, intermolecular electronic couplings and charge-injection barriers of IFD have been discussed. The quantum-chemical calculations combined with electron-transfer theory reveal that the incorporation of sulfur-linked side chains decreases reorganization energy associated with hole transfer and optimizes intermolecular π-π stacking, which results in excellent ambipolar charge-transport properties (μ_h = 1.15 cm~2 V~(-1) s~(-1) and μ_e = 0.08 cm~2 V~(-1) s~(-1)); in comparison, addition of dibutylamino side chains increases intermolecular steric interactions and hinders perfect intermolecular π-π stacking, which results in the weak electronic couplings and finally causes the low intrinsic hole mobility (μ_h = 0.01 cm~2 V~(-1) s~(-1)). Furthermore, electronic spectra of butyl-IFD, butylthio-IFD and dibutylamino-IFD were simulated and compared with the reported experimental data. Calculations demonstrate that IFD-based molecules possess potential for developing novel infrared and near-infrared probe materials via suitable chemical modifications.
机译：已经系统地研究了一系列Indeno [1,2-B]芴-6,12-二酮（IFD）分子的导电和光学性质，并对丁基，丁基和二丁基氨基取代基对重组能量，分子进行影响已经讨论了IFD的电子联轴器和充电注入屏障。与电子转移理论相结合的量子化学计算表明，掺入硫连接的侧链降低了与空穴转移相关的重组能量，并优化分子间π-π堆叠，这导致优异的胚轴电荷运输性能（μ_h= 1.15cm 〜2 V〜（-1）S〜（-1）和μ_e= 0.08 cm〜2 V〜（-1）S〜（-1））;相比之下，添加二丁基氨基侧链增加分子间空间相互作用，并阻碍完美的分子间π-π堆叠，这导致弱电子联轴器，最终导致低固有空穴迁移率（μ_h= 0.01cm〜2v〜（-1）s 〜（-1））。此外，模拟了丁基-IFD，丁基-ThiO-IFD和二丁基氨基-IFD的电子光谱并与报告的实验数据进行比较。计算表明，IFD的分子通过合适的化学修饰具有开发新型红外和近红外探针材料的潜力。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号