• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Can elongation of the pi-system in triarylamine derived sensitizers with either benzothiadiazole and/or ortho-fluorophenyl moieties enrich their light harvesting efficiency? - a theoretical study
【24h】

Can elongation of the pi-system in triarylamine derived sensitizers with either benzothiadiazole and/or ortho-fluorophenyl moieties enrich their light harvesting efficiency? - a theoretical study

机译：具有苯并噻二唑和/或邻氟苯基部分的三芳基胺衍生的敏化剂中pi系统的延长能否丰富其光收集效率？ -理论研究

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 structural and electronic properties of five known triarylamine derived sensitizers (A1, A1-F, C218, D2 and Y123) and their associated hypothetical dyes (C218-F, D2-F, Y123-F, Y1234 and Y1234-F) have been studied using density functional theory and time-dependent density functional theory. The sensitizers primarily comprise of a triphenylamine, a 4,4'-dihexylcyclopenta[2,1-b:3,4-b]dithiophene and a cyanoacrylic acid as the electron donating, pi-spacer and accepting units, respectively. The pi-system is extended by incorporation of either a benzo[c][1,2,5]thiadiazol-4,7-diyl unit or an ortho-fluorophenyl unit or both. To gain insight into the effect of elongation of the pi-system on the electronic properties of dye sensitized TiO2 interfaces, first-principles calculations have been carried out on sensitizer molecules co-adsorbed on the (101) surface of the anatase TiO2. The theoretical results revealed that elongating the pi-system of the sensitizers with both the benzothiadiazole and ortho-fluorophenyl units increases the molecular extinction coefficient, the excited state lifetime and the light harvesting efficiency but decreases the band gap and the reorganization energy relative to the structurally comparable reference dye Y123. The calculated short circuit current density and level alignment quality showed that the pi-system in the triarylamine sensitizers elongated with both benzothiadiazole and ortho-fluorophenyl units broadens their potential use in DSSCs due to the enhanced values as compared to the reference dye. The results obtained in this study will provide a valuable reference for the strategy of inserting various pi-spacers in triarylamine sensitizers for dye sensitized solar cell applications.
机译：已经获得了五种已知的三芳基胺衍生的敏化剂（A1，A1-F，C218，D2和Y123）及其相关的假设染料（C218-F，D2-F，Y123-F，Y1234和Y1234-F）的结构和电子性能。使用密度泛函理论和随时间变化的密度泛函理论进行研究。敏化剂主要由三苯胺，4,4'-二己基环戊[2,1-b：3,4-b]二噻吩和氰基丙烯酸分别作为供电子，π-间隔基和接受单元。通过并入苯并[c] [1,2,5]噻二唑-4,7-二基单元或邻氟苯基单元或两者结合来扩展pi系统。为了深入了解pi系统的延伸对染料敏化的TiO2界面的电子性能的影响，已经对共吸附在锐钛矿型TiO2（101）表面的敏化剂分子进行了第一性原理计算。理论结果表明，同时使用苯并噻二唑和邻氟苯基单元延长敏化剂的pi系统可增加分子消光系数，激发态寿命和光收集效率，但相对于结构而言，降低了带隙和重组能可比的参考染料Y123。计算得出的短路电流密度和能级对准质量表明，与参比染料相比，同时具有苯并噻二唑和邻氟苯基单元加长的三芳基胺敏化剂中的pi系统扩大了它们在DSSC中的潜在应用范围。这项研究中获得的结果将为在染料敏化太阳能电池应用的三芳基胺敏化剂中插入各种pi-间隔基的策略提供有价值的参考。

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