Oprea Corneliu I, Panait Petre, Cimpoesu Fanica, Ferbinteanu Marilena, Gîrţu Mihai A
Department of Physics, Ovidius University of Constanţa, Constanţa 900527, Romania.
Department of Theoretical Chemistry, Institute of Physical Chemistry, Bucharest 060021, Romania.
Materials (Basel). 2013 Jun 10;6(6):2372-2392. doi: 10.3390/ma6062372.
Coumarin-based dyes have been successfully used in dye-sensitized solar cells, leading to photovoltaic conversion efficiencies of up to about 8%. Given the need to better understand the behavior of the dye adsorbed on the TiO₂ nanoparticle, we report results of density functional theory (DFT) and time-dependent DFT (TD-DFT) studies of several coumarin-based dyes, as well as complex systems consisting of the dye bound to a TiO₂ cluster. We provide the electronic structure and simulated UV-Vis spectra of the dyes alone and adsorbed to the cluster and discuss the matching with the solar spectrum. We display the energy level diagrams and the electron density of the key molecular orbitals and analyze the electron transfer from the dye to the oxide. Finally, we compare our theoretical results with the experimental data available and discuss the key issues that influence the device performance.
基于香豆素的染料已成功应用于染料敏化太阳能电池，实现了高达约8%的光电转换效率。鉴于需要更好地理解吸附在TiO₂纳米颗粒上的染料的行为，我们报告了几种基于香豆素的染料以及由染料与TiO₂簇结合组成的复杂体系的密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）研究结果。我们给出了单独染料以及吸附在簇上的染料的电子结构和模拟紫外可见光谱，并讨论了与太阳光谱的匹配情况。我们展示了关键分子轨道的能级图和电子密度，并分析了从染料到氧化物的电子转移。最后，我们将理论结果与现有实验数据进行比较，并讨论影响器件性能的关键问题。
Zotero 插件
