钙钛矿太阳能电池电荷载流子弛豫过程的非绝热动力学模拟

Hybrid organic-inorganic perovskite solar cell has been under considerable investigations due to its low cost and high efficiency. Nonradiative electron-hole recombination reduces carrier lifetime and constitutes the major pathway for charge and energy loss, further insights into this process is essential for achieving higher performance. This project will aim to investigate the relaxation dynamics of photoexcited carriers in perovskites using state-of-the-art nonadiabatic molecular dynamics, thus provides the theoretical guidelines to the experimental optimization of perovskite solar cells. The research mainly includes the following three points: First the applicant will investigate the effects of different point defects on the nonradiative electron-hole recombination process. Then further theoretical investigation will be carried out on how the different temperatures affect the charge recombination process. Finally, the crucial role of pressure in perovskites on the charge carrier relaxation will be elucidated.

有机-无机杂化钙钛矿太阳能电池以其低成本、高效率等优势成为当前的一项研究热点。非辐射电子-空穴复合会减小载流子寿命，是钙钛矿电池器件能量损失的主要通道，深入理解这类过程对进一步提高钙钛矿电池光电转换效率具有重要意义。本申请项目以钙钛矿电池为研究对象，针对电荷载流子传输中所涉及的非绝热效应，拟探讨钙钛矿材料结构因素对激发态载流子传输过程的影响，从而为实验优化钙钛矿电池器件提供理论支持。研究内容主要包括以下三个方面：1. 探究钙钛矿材料不同点缺陷类型对非辐射电子-空穴复合的影响。2. 从理论角度揭示钙钛矿材料载流子弛豫所具有的反常温度依赖性。3. 系统的调查钙钛矿材料压力因素对电子-空穴复合的影响机制。

有机-无机杂化钙钛矿太阳能电池因其低成本、高效率等优势成为当前的一项研究热点。非辐射电子-空穴复合是钙钛矿电池器件能量损失的主要通道，深入理解实际因素对这类过程的影响对进一步提高器件光电转换效率具有重要意义。本项目通过采用含时密度泛函理论结合非绝热分子动力学模拟，从原子尺度深入探究了杂化钙钛矿材料反常的温度与压力效应、以及缺陷钝化机制，加深了对太阳能电池器件物理的认识，为实现更高效率的光电转换器件提供了可靠的理论依据和指导。

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