摘要
D-π-A型有机光敏染料结构上的微小差异会引起器件性能的显著不同.为了合理解释染料分子1和2(给体分别为咔唑和二氢吲哚)结构与性能之间的关系,采用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)讨论了包括紫外-可见吸收光谱、光捕获效率、电子注入驱动力、垂直方向偶极矩和电子转移数目在内的一系列影响染料性能的理论参数.结果表明,在光捕获效率和电子注入效率差别不大的情况下,染料分子2较低的染料再生效率可导致其短路电流较小;同时,在由光诱导产生的从染料分子转移到半导体的电子数目以及电子复合程度相差不大的情况下,染料分子1垂直方向上较大的偶极矩则可导致其具有较高的开路电压.计算结果与实验值相吻合,有望对今后设计合成高效光敏染料提供一定的理论指导.
In order to discuss the differences in the performance of dye-sensitized solar cells（DSSCs） based on two D-π-A organic dyes, which only differ in the donor part, theoretical parameters closely related to the short-circuit photocurrent density（Jsc） and the open-circuit photovoltage（Voc） were computed with the density functional theory（DFT） and time-dependent DFT calculations, including absorption spectrum, light harvesting efficiency, injection driving force, vertical dipole moment and number of photoinjected electrons and so on. The results reveal that the lower dye regeneration efficiency of dye 2 lead to the lower Jsc of DSSCs, when the dyes have comparative light harvesting efficiency and electron injection efficiency. Meanwhile, under the condition that the dyes have comparative number of photoinjected electrons and the extent of charge recombination, the higher vertical dipole moment of dye 1 could be the crucial factor leading to the higher Voc. The calculated results are in good agreement with the experimental one. Finally, we hope that our results could provide certain guidance for the future works on the synthesis and design of new efficiency dyes.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2013年第8期1945-1952,共8页
Chemical Journal of Chinese Universities
基金
国家'九七三'计划项目(批准号:2009CB623605)
国家自然科学基金(批准号:211311001
21273030
212030190)
吉林省科技发展计划项目(批准号:201201071)资助
