面向能源的新型光电材料光电转换过程的核心共性机理研究

This project focuses on the systematic investigation of key and common mechanisms of the photoelectric conversion processes in new energy materials, including two-dimensional materials and related heterojunctions, organic-inorganic hybrid materials as well as perovskite materials. In our case, we will clarify the microscopic structure and morphology, as well as the processes of charge-injection, transport, electron-hole recombination and exciton separation at the atomic level from the three aspects of nanoscale effect, surface and interface effect, as well as defect effect based on the microscopic models and multiscale simulation methods. Moreover, we will develop the theoretical models describing the relationship among microscopic structure, interfacial morphology, and material properties, explore the effects of different geometrical factors and different interfaces and defects on the electronic states, band alignment, band offset and related optoelectronic properties. Furthermore, the underlying mechanism of high-efficiency photoelectric conversion processes will be addressed. The results can provide theoretical guidance and new ideas not only for designing the photoelectric conversion processes with high efficiency, but also for designing novel photoelectric materials.

本项目将围绕面向能源的新型光电转换材料的光电转换过程核心共性机理开展系统研究，以由层状结构单元构成的新型光电材料（如二维材料及其异质结、有机-无机杂化材料、钙钛矿类材料等）为研究对象，从纳米尺度、表面界面和缺陷等三个不同的角度，拟利用微结构建模和多尺度模拟方法，从原子尺度上揭示材料的微观结构和形貌，以及电荷的注入、传输、复合和激子分离等过程，构建微观结构-界面形貌-材料性能关系，探索不同几何条件、界面和缺陷调控手段对体系电子态以及能级排布、能带漂移以及相关光电性能的影响，从而揭示影响光电和电光转换效率的核心共性机理。本项目研究将为高效能量转换过程和新型光电材料的设计提供理论依据和新思路。

针对面向能源的新型光电材料光电转换过程核心共性机理这一科学问题，我们以二维无机材料及其异质结体系、有机-无机杂化材料、钙钛矿类材料等为研究对象，从纳米尺度、表面界面和缺陷工程三个角度，利用微结构建模、多尺度计算和模拟方法，深入研究了尺度和表界面效应对体系的微观结构和形貌、电荷注入、载流子传输、复合和激子分离等过程的影响，发展了结构-界面-性能的理论模型，揭示了几何条件、界面和缺陷调控等手段对体系电子态以及能级排布、能带漂移以及光电特性和器件性能的理论机制，为新一代高性能电子/光电子器件的研发提供了理论依据。