Balanay Mannix P, Enopia Camille Marie G, Lee Sang Hee, Kim Dong Hee
Department of Chemistry, Kunsan National University, Kunsan 573-701, Republic of Korea; Department of Chemistry, School of Science and Technology, Nazarbayev University, Astana, Kazakhstan.
Department of Chemistry, Kunsan National University, Kunsan 573-701, Republic of Korea.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Apr 5;140:382-91. doi: 10.1016/j.saa.2015.01.002. Epub 2015 Jan 12.
The use of theoretical techniques in the structural development of dye-sensitized solar cells helps in the efficient screening of the dyes. To properly rationalize the dye's design process, benchmark calculations were conducted using long-range corrected exchange-correlation (xc) functionals with varying separation parameters to be able to predict the excited-state energies of triphenylamine-based dyes, namely: PPS, PSP, and PSS, wherein they differ at the π-conjugated bridge using thiophene and/or phenyl moieties. The results show that LC-ωPBE xc functional with an optimized parameter provided better correlation with the experimental results compared to the other functionals. The relative shifts of the absorption spectra, light harvesting efficiency, normal dipole moments, as well as the ionization potentials and electron affinities of the dyes were well-correlated with the experimental data. A new set of dyes was designed in an effort to increase its solar cell efficiency that was patterned after PSS with an additional donor moiety such as fluorene, cyclopentaindole, and pyrene attached asymmetrically at the triphenylamine ring. Among the newly designed dyes, analogs that contain 4-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole (I) and pyrido[2,3,4-5-imn]phenanthridine-5,10(4H,9H)-dione (P2) as the additional donor moiety produced the best photophysical properties and charge-transfer characteristics for a promising dye for solar cell applications.
在染料敏化太阳能电池的结构开发中使用理论技术有助于对染料进行高效筛选。为了合理地优化染料的设计过程，使用具有不同分离参数的长程校正交换相关（xc）泛函进行了基准计算，以便能够预测基于三苯胺的染料（即：PPS、PSP和PSS）的激发态能量，其中它们在使用噻吩和/或苯基部分的π共轭桥上有所不同。结果表明，与其他泛函相比，具有优化参数的LC-ωPBE xc泛函与实验结果具有更好的相关性。染料的吸收光谱的相对位移、光捕获效率、正常偶极矩以及电离势和电子亲和势与实验数据具有良好的相关性。为了提高太阳能电池效率，设计了一组新的染料，这些染料以PSS为模板，在三苯胺环上不对称地连接了芴、环戊并吲哚和芘等额外的供体部分。在新设计的染料中，含有4-苯基-1,2,3,4-四氢环戊并[b]吲哚（I）和吡啶并[2,3,4-5-imn]菲啶-5,10（4H，9H）-二酮（P2）作为额外供体部分的类似物产生了最佳的光物理性质和电荷转移特性，有望成为太阳能电池应用的染料。
