有色金属材料与工程2024，Vol.45Issue(2)：39-45,7.DOI:10.13258/j.cnki.nmme.20230325001
GaN/ZnO固溶体电子结构与光学性质的第一性原理研究
First-principles study on the electronic structure and optical properties of GaN/ZnO solid solution
摘要
Abstract
The GaN/ZnO solid solution exhibits excellent photocatalytic activity.To investigate the effect of ZnO content on the band structure and optical absorption properties of the GaN/ZnO solid solution,a series of random atomic structure models of GaN/ZnO solid solution were constructed.The density functional theory was used to calculate the effect of ZnO content on the stability,electronic structure and optical properties of the GaN/ZnO solid solution models.The results show that both the formation energy and binding energy of the ZnO/GaN solid solution are negative values,indicating that the structure is stable.With the increase of ZnO concentration,the band gap of the solid solution firstly shows a downward trend,and then shows a slight upward trend.For GaN/ZnO solid solutions with ZnO content ranging from 13.89%to 22.22%,it can be observed that the light absorption peak intensity has strong visible absorption.This paper provides a theoretical guide by the design and preparation of GaN/ZnO solid solution photocatalytic materials to tailor the energy band structure and light absorption properties of GaN/ZnO solid solutions using ZnO.关键词
GaN/ZnO固溶体/光催化/第一性原理计算/催化材料设计Key words
GaN/ZnO solid solution/photocatalysis/first-principles calculation/catalytic material design分类
物理学引用本文复制引用
王前力,张锦,陈慧琳,王顺瑶,徐京城..GaN/ZnO固溶体电子结构与光学性质的第一性原理研究[J].有色金属材料与工程,2024,45(2):39-45,7.基金项目
上海市工业强基专项(GYQJ-2019-1-23) （GYQJ-2019-1-23）
