Collaborative Research: Optimal Design and Operation of Dye Sensitized Solar Cells Using an Integrated Strategy Involving First-Principles Modeling, Synthesis, and Characterization

项目负责人：Soroush， Masoud / Lee， daeyeon项目编号：1236180 / 1234993机构：德雷克塞尔大学/宾夕法尼亚大学项目名称：合作研究：基于第一性原理建模、合成和表征的染料敏化太阳能电池优化设计和运行本项目采用综合研究策略，包括第一性原理数学建模和仿真、合成和表征，以设计具有最佳性能的固态染料敏化太阳能电池（DSSCs），并对电池进行优化操作和集成。目前的DSSC技术面临着在光电阳极-电解质界面上产生的大量光生电荷复合损失的限制。这项研究的核心假设是，通过减少电池的光阳极和电解质内的电导率损失，可以获得更高的功率转换效率。将采用整体方法，其中第一原理固态DSSC数学模型将提供电荷传输行为的详细理解，然后将有效地指导设计和制造有效的光阳极和电解质，以减轻复合损失。这种方法有望导致新能源材料的设计，制造优化的下一代DSSCs，其太阳能电池效率显着高于当前最先进的水平，以及电池的最佳操作和集成。本课题的最终目标是通过基于模型的优化设计、集成和运行，设计并测试一个高效的DSSC阵列。拟议的研究将采用综合研究策略进行。该项目的具体目标是：(a)建立固态DSSCs的详细宏观第一原理数学模型。(b)利用建立的预测模型，系统地搜索DSSC设计参数空间，得到DSSC的最优设计。(c)研究电泳沉积参数对tio2 -碳纳米管（CNT）复合材料结构和组成的影响。(d)初步研究了化学气相沉积（iCVD）合成和工艺条件对孔隙填充的影响以及聚合物的结构和性能。(e)制造和表征集成iCVD聚合物电解质和空穴导体的DSSCs。(f)制造和表征包含TiO2/CNT光阳极和iCVD聚合物电解质和空穴导体的固态DSSCs。该项目预计将使整个社会受益，因为我们获得了一个预测模型，用于创建增强能源材料以及显着提高DSSC效率的必要组件，该效率超过了过去15年来的记录~11%，接近理论极限~30%。此外，模型和材料开发的基础知识在燃料电池、超级电容器和电池等其他能源设备中也有实际应用。创造可行、更轻、更便宜的聚合物和有机太阳能电池的能力有望为取代硅技术建立强大的知识产权地位，并为柔性光伏打开大门。pi和Co-PI将培训和指导一名博士预科生和一名硕士。另外还有6名本科生（REU）和几名当地高中生。学生将参与范围广泛的研究活动，从数学建模到合成、加工和表征。pi还计划积极参与费城地区的各种外联科学和技术活动。项目结果将在会议上以及在期刊和会议论文集中向公众公布。

PI: Soroush, Masoud / Lee, DaeyeonProposal Number: 1236180 / 1234993Institution: Drexel University / University of PennsylvaniaTitle: Collaborative Research: Optimal Design and Operation of Dye Sensitized Solar Cells Using an Integrated Strategy Involving First-Principles Modeling, Synthesis, and CharacterizationThis project employs an integrated research strategy involving first principles mathematical modeling and simulation, synthesis and characterization to design solid-state dye sensitized solar cells (DSSCs) with optimal performance, and optimally operate and integrate the cells. Current DSSC technology faces limitations from significant photogenerated charge recombination losses at the photoanode-electrolyte interface. Central to this research is the hypothesis that higher power conversion efficiencies will be obtained by reducing major losses in electrical conduction within the photoanode and electrolyte of the cell. A holistic approach will be taken where a first principles solid-state DSSC mathematical model will provide a detailed understanding of charge transport behavior, which will then efficiently guide the design and fabrication of effective photoanodes and electrolytes that mitigate recombination losses. This approach is expected to lead to design of new energy materials, fabrication of optimized next generation DSSCs with significantly higher solar cell efficiency above current state-of-the-art, and optimal operation and integration of the cells. The ultimate goal of this project is to design and test a highly-efficient DSSC array through model-based optimal design, integration and operation. The proposed study will be conducted using the integrated research strategy. The specific goals of this project are: (a) Develop a detailed macroscopic first principles mathematical model of solid-state DSSCs. (b) Using the developed predictive model, search the DSSC design parameter space systematically to arrive at an optimal design of DSSCs. (c) Investigate the effect of electrophoretic deposition parameters on the structure and composition of TiO2-carbon nanotube (CNT) composites. (d) Study initiated chemical vapor deposition (iCVD) synthesis and processing conditions on pore filling and resulting polymer structure and properties. (e) Fabricate and characterize DSSCs integrating iCVD polymer electrolytes and hole conductors. (f) Fabricate and characterize solid-state DSSCs incorporating TiO2/CNT photoanodes and iCVD polymer electrolytes and hole conductors.The proposed project is expected to benefit society as a whole as we gain a predictive model for creating enhanced energy materials as well as the necessary components for significantly increasing DSSC efficiency above the current ~11% which has been the record for the past 15 years, and approach the theoretical limit of ~30%. In addition, the fundamental knowledge of model and materials development has practical applications in other energy devices such as in fuel cells, supercapacitors and batteries. The ability to create viable, lighter and less expensive polymer and organic based solar cells is expected to establish a strong intellectual property position for replacing silicon technology, and open the door to flexible photovoltaics. The PIs and Co-PI will train and mentor one pre-doctoral and one Master?s research assistants as well as six undergraduate (REU) and several local high school students. The students will participate in broad range of research activities from mathematical modeling to synthesis, processing and characterization. The PIs also plan to be actively involved in various outreach scientific and technological events and activities in the Philadelphia area. The project results will be released to the public at conferences and in journal and conference proceedings papers.