Dos Santos Giovanny Carvalho, Oliveira Eliezer Fernando, Lavarda Francisco Carlos, da Silva-Filho Luiz Carlos
School of Sciences, Department of Chemistry, São Paulo State University (UNESP), Bauru, São Paulo, 17033-360, Brazil.
Group of Organic Solids and New Materials (GSONM), Gleb Wataghin Institute of Physics (IFGW), Department of Applied Physics, University of Campinas (UNICAMP), Campinas, São Paulo, 13083-859, Brazil.
J Mol Model. 2019 Feb 23;25(3):75. doi: 10.1007/s00894-019-3958-y.
In this work, 27 new quinoline-derivative dyes were proposed, and their geometries, electronic structures, and absorption spectra were investigated using density functional theory (DFT) calculations. An important feature found in most of the new compounds was that the lowest unoccupied molecular orbital (LUMO) was above the TiO conduction band, facilitating electron transfer from the excited dye to the semiconductor. The energy of the highest occupied molecular orbital (HOMO) was below the reduction potential energy of the electrolyte (I/I), improving the charge regeneration process after photooxidation. Here we present compounds with a small band gap, favorable absorption properties, a D-π-A-type structure that exhibits maximum absorption above 540 nm, and a high light harvesting efficiency (LHE > 0.78). The results show that the compounds D1C, D2C, D3C, and R3C could be used as dye sensitizers for dye-sensitized solar cells (DSSCs).
在这项工作中，提出了27种新型喹啉衍生物染料，并使用密度泛函理论（DFT）计算研究了它们的几何结构、电子结构和吸收光谱。在大多数新化合物中发现的一个重要特征是，最低未占分子轨道（LUMO）高于TiO导带，有利于激发态染料向半导体的电子转移。最高占分子轨道（HOMO）的能量低于电解质（I/I）的还原势能，改善了光氧化后的电荷再生过程。在此，我们展示了具有小带隙、良好吸收特性、在540 nm以上呈现最大吸收的D-π-A型结构以及高光捕获效率（LHE > 0.78）的化合物。结果表明，化合物D1C、D2C、D3C和R3C可用作染料敏化太阳能电池（DSSC）的染料敏化剂。
