有机光伏活性层形貌及其热稳定性的理论研究

Recently, the power conversion efficiencies have exceeded 13% for single-junction organic solar cells. Critical to the photoelectric conversion process is the active-layer morphology. During the device fabrication or operation process, the temperature changes dramatically, thus the thermal stability of the active-layer morphology has become an important issue for the industrialization of organic photovoltaics. In this project, we are going to reveal the accurate active-layer morphology by means of multiscale molecular dynamics simulations and elucidate the influence of molecular structures and processing conditions on the morphology and its thermal stability. This will be very helpful for rational molecular design and device optimization to increase the thermal stability of organic photovoltaic devices.

最近单层有机太阳能电池器件的能量转换效率已经突破13%，而活性层形貌对光电转换过程起到关键作用。在实际器件加工过程或工作状况下，温度变化剧烈，因而活性层形貌的热稳定性是有机光伏产业化面临的重要问题。本项目拟发展和运用多尺度的分子动力学方法，可靠模拟有机光伏活性层形貌，阐明分子结构和加工条件对形貌及其热稳定性的影响及微观机理，为分子设计和器件优化提高有机光伏器件的热稳定性提供指导帮助。

活性层形貌对有机光伏的光电转换过程具有决定性作用，其热稳定性已经成为有机光伏实现商业化的瓶颈。本项目利用分子动力学模拟系统研究了典型有机光伏聚合物和小分子的构象和聚集态性质，实现了对玻璃转化温度的精确预测。通过阐明不同分子结构和加工条件的影响，建立了可靠的分子结构-形貌及其热稳定性关系。