第一性原理研究太阳能电池和光催化水解析氢二维异质结性能  

FIRST-PRINCIPLES STUDY ON THE PROPERTIES OF 2D HETEROSTRUCTURES FOR SOLAR CELLS AND PHOTOCATALYTIC WATER-SPLITTING FOR HYDROGEN GENERATION

作　　者：万雪晴 杨传路 Wan Xueqing;Yang Chuanlu(School of Physics and Optoelectronic Engineering,Ludong University,264025,Yantai,Shandong,China)

机构地区：[1]鲁东大学物理与光电工程学院,山东烟台264025

出　　处：《山东师范大学学报（自然科学版）》2024年第3期193-209,共17页Journal of Shandong Normal University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(12374232)。

摘　　要：基于第一性原理计算研究异质结太阳能电池和光催化水解析氢的载流子转移机理、效率和非绝热动力学等方面都取得了较多成果。虽然还存在准确性方面的局限,但基本建立起了结构和性能的关系,能够对异质结的太阳能转氢率和太阳能电池的能量转换率进行理论预测,为实验制备提供候选物和设计思路。本文主要关注基于第一性原理计算研究异质结方法及其应用的进展,总结不同类型的异质结的能带排列及电荷转移机制方面的特点及理论评估其性能的方法,并讨论基于原子结构设计调控异质结性能的方式,展望了第一性原理计算在发展光催化及太阳能电池材料中的应用前景,为通过计算研究基于异质结的光催化剂和太阳能电池材料的微观结构提供方法和思路。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.

关 键 词：异质结 太阳能电池 光催化 水解析氢 非绝热动力学 

分 类 号：O469[理学—凝聚态物理]