基于理论模拟优化III-V族/Si型多结太阳电池及其辐照损伤的研究

高效III-V族/Si型多结太阳电池由于其较高的光电转换效率及较低的成本在未来航天和空间任务中具有广阔的应用前景。首先，本项目将针对其异质外延生长制备过程中会形成大量缺陷的问题，通过第一性原理计算获得低缺陷密度及高界面稳定性III-V族/Si型材料外延生长的理论模型；其次，通过对III-V族/Si基太阳电池结构设计的优化，获得较高起始光电转换效率（>35.9%，AM1.5g）的电池结构参数；最后，通过分子动力学模拟结合数值模拟的方法在目前实验条件达不到的多个时间尺度和空间尺度上，揭示III-V族/Si型太阳电池辐照缺陷的微观演化过程，阐明电池宏观电性能衰退的真正物理原因，并获得辐照损伤规律与材料参数、结构特征的相关性。最终为获得低成本、高效率且耐辐照的空间用III-V族/Si型太阳电池提供理论依据。

High-efficient III-V-on-Si multijunction solar cells could be widely used in space applications in the future because of their high photovoltaic conversion efficiency and low-cost properties. Firstly，this project proposed a method based on First-Principle calculations to obtain the theoretical heteroepitaxial growth model for growing III-V-on-Si materials possessing low defects density and stable heterointerfaces. Then, the optimization of the III-V-on-Si solar cell structure will be carried out to get the main structural parameters of the high photovoltaic efficiency (>35.9%, AM 1.5g) solar cells. Finally, in order to figure out the radiation damage dependence on the materials and structures of the solar cell, the defects evolution induced by radiation in multi-scales, which experiments couldn’t reach, will be simulated by combining the molecular dynamics simulation and numerical modeling to explain the physical reasons behind the irradiated degradation of electrical properties. Eventually, this project would achieve the goals of making III-V-on-Si solar cells be low-cost, and possessing high photovoltaic efficiency and high irradiation resistance.