FIRST-PRINCIPLES STUDY ON THE PROPERTIES OF 2D HETEROSTRUCTURES FOR SOLAR CELLS AND PHOTOCATALYTIC WATER-SPLITTING FOR HYDROGEN GENERATION
In recent years,many results have been achieved based on first-principles calculations to study the carrier transfer mechanism,efficiency,and nonadiabatic dynamics of heterostructures for solar cells and photocatalytic water-splitting for hydrogen generation.Although there are still limitations in accuracy,the basic relationship between structure and performance has been established,and it is possible to theoretically predict the solar-to-hydrogen conversion efficiency and the power conversion efficiency of solar cells,providing candidates and design ideas for experimental preparation.The present review focuses on the progress and applications of the method for studying heterostructures based on first-principles calculations,summarizes the characteristics of different types of heterostructures in terms of energy band arrangement and charge transfer mechanisms and the theoretical methods for assessing their performance,discusses the ways of regulating the performance of heterostructures based on atomic structure design,and looks forward to the prospects of first-principles calculations in the development of photocatalytic and solar cell materials.Meanwhile,some methods and ideas were provided for the computational study of the microstructure of heterostructure-based photocatalysts and solar cell materials.
万方数据
维普
