染料敏化太阳能电池异质界面电子转移机理的理论研究

项目名称： 染料敏化太阳能电池异质界面电子转移机理的理论研究

项目编号： No.21203071

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理化学

项目作者： 王建

作者单位： 吉林大学

项目金额： 22万元

中文摘要： 研究DSSC中异质界面电子转移机制是提升DSSC光电转化效率的根本出发点。本项目以过渡金属钌配合物染料为出发点，研究DSSC中染料分子与TiO2纳米晶之间异质界面电子转移动力学机制，从根本上探究提升DSSC效率的可能方案。综合应用量子力学，分子动力学等计算化学手段，从理论层面揭示复杂体系的电子结构、激发态寿命、载流子迁移率、电子入射时间以及电子重组等与DSSC光电转化效率之间的制约关系。结合环境因素的考量，建立数学模型，以期在分子水平设计出更有利于光吸收、电子注入和传输的DSSC,为DSSC最终走向实用化奠定坚实的基础。以自身CUDA编程为基础，结合本课题组在过渡金属激发态电子结构性质、光敏染料与半导体之间电荷转移过程的量子理论研究的经验积累，逐步将GAMESS-US和NAMD中的耗时模块代码替换为CUDA代码，实现CPU/GPU混合编程，加速计算，预期可以降低实验开发成本并缩短实验周期。

中文关键词： 密度泛函理论；染料敏化太阳能电池；激发态；电荷传输；

英文摘要： While the atomistic modeling of the dynamics of interogeneous electron transfer at interface is undoubtedly essential for the rationalization of DSSC operation, the ultimate goal is to improve the overall solar to current efficiency. Combined with quantum mechanics and molecular dynamic approaches, this project aims to study how the following aspects would affect the solar to current efficiency of DSSC, a) electronic structure of interface, b) lifetime of excited state, c) the carrier mobility, d) electron injection time, e) electron recombination and, f) electron transfer dynamics at the interface. With the consideration of environmental factors, numerical model would be set up for screening of new dyes with broader and valid absorption band, favorable electron injection and transfer properties, finally paving the way for daily application of DSSC. Based upon the experience on electronic structure property of transition metal complexes, quantum study of charge transfer mechanics between sensitized material and semiconductor, and CUDA programming skill, effort would be devoted to replace the time-consuming module in NAMD and GAMESS-US with highly paralleled CUDA scratch code via CPU/GPU hybrid programming to accelerate the molecular dynamic simulation as much as possible. Theoretical guidance for the design of n

英文关键词： DFT；DSSC；excited state；charge transfer；