Theoretical description of a novel dye-sensitized solar cell

新型染料敏化太阳能电池的理论描述

• 批准号: 251801169
• 负责人: Professor Dr. Peter Saalfrank, since 10/2018
• 金额: --
• 依托单位: Lehrstuhl für Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2014
• 资助国家: 德国
• 起止时间: 2013-12-31 至 2023-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/251801169?language=en
• 关键词: Theoretical; description; novel; dye; sensitized

A better understanding of the processes in organic/hybrid optoelectronic devices may enable the utilization of novel technologies. This understanding requires the development of new methods in theoretical chemistry and theoretical physics that allow for the description of supramolecular systems in solution and on surfaces in atomic detail. As planned for the original project this continuation project is to treat the model of a dye sensitized solar cell. The system consists of a molecular aggregate built of porphyrin derivatives and fullerenes deposited on tin (IV) oxide. The processes that are to be investigated are excitation energy transfer, electron transfer as well as electron injection into the semiconductor. First experimental results on this system have been published. A detailed theoretical investigation of the system is to answer open questions that may finally result in the construction of more efficient dye sensitized solar cells. In order to model the whole system in atomic resolution a mixed quantum-classical methodology is to be utilized. The method bases on the reduction of the system Hamiltonian to the relevant electronic states. The wavefunction is expanded with respect to these relevant electronic states. This allows for the numerical solution of the time-dependent Schrödinger equation. The respective Hamiltonmatrix depends parametrically on the nuclear coordinates which are to be derived from classical molecular dynamics simulations. The crucial criterion regarding the quality of the results is the accurate parameterization of the effective Hamiltonmatrix. During the last three years I demonstrated that the treatment of dispersive (London van-der-Waals) interaction has a huge impact on the energies of molecular states and on optical spectra of molecular aggregates. It is planned to apply the respective method to the model of a dye sensitized solar cell. Additionally, the methodology is to be improved and, particulary, extended to allow for the calculation of environmentally induced screening of excitonic coupling. The excitonic couplings are the non-diagonal elements of the excitonic Hamiltonmatrix and have a huge impact on the overall results. The respective model system for the further development of this methodology will be crystalline structures of the perylene derivative PTCDI. Optical spectra and transfer processes are to be modeled. In the case of the porphyrin-derivate/fullerene aggregate the injection efficiency in dependence of the aggregate configuration are to be understood and optimized. Thereby, the complete model of a dye-sensitized solar cell will be described in atomic resolution.

更好地了解有机/混合光电器件的过程可能有助于新技术的利用。这种理解需要在理论化学和理论物理学中开发新方法，以允许以原子细节描述溶液中和表面上的超分子系统。按照原始项目的计划，这个延续项目是处理染料敏化太阳能电池的模型。该系统由沉积在氧化锡（IV）上的卟啉衍生物和富勒烯构成的分子聚集体组成。要研究的过程是激发能量转移、电子转移以及电子注入半导体。该系统的第一个实验结果已经发布。该系统的详细理论研究旨在回答悬而未决的问题，最终可能导致构建更高效的染料敏化太阳能电池。为了以原子分辨率对整个系统进行建模，将使用混合量子经典方法。该方法基于将系统哈密顿量还原为相关电子态。波函数针对这些相关电子态进行扩展。这允许对瞬态薛定谔方程进行数值求解。相应的汉密尔顿矩阵在参数上取决于从经典分子动力学模拟导出的核坐标。结果质量的关键标准是有效哈密顿矩阵的准确参数化。在过去三年中，我证明了色散（伦敦范德华）相互作用的处理对分子态的能量和分子聚集体的光谱具有巨大的影响。计划将相应的方法应用于染料敏化太阳能电池的模型。此外，该方法还有待改进，特别是扩展，以允许计算环境引起的激子耦合屏蔽。激子耦合是激子哈密顿矩阵的非对角元素，对整体结果有巨大影响。该方法进一步发展的相应模型系统将是苝衍生物 PTCDI 的晶体结构。光谱和传输过程将被建模。在卟啉衍生物/富勒烯聚集体的情况下，依赖于聚集体构型的注入效率将被理解和优化。因此，将以原子分辨率描述染料敏化太阳能电池的完整模型。