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

作　　者：王前力 张锦 陈慧琳 王顺瑶 徐京城[1] WANG Qianli;ZHANG Jin;CHEN Huilin;WANG Shunyao;XU Jingcheng(School of Materials and Chemistry,University of Shanghai for Science and Technology,Shanghai 200093,China)

机构地区：[1]上海理工大学材料与化学学院,上海200093

出　　处：《有色金属材料与工程》2024年第2期39-45,共7页Nonferrous Metal Materials and Engineering

基　　金：上海市工业强基专项(GYQJ-2019-1-23)。

摘　　要：GaN/ZnO固溶体具有良好的光催化活性。为研究不同ZnO物质的量对GaN/ZnO固溶体能带结构和光吸收性能的影响,构建了一系列GaN/ZnO固溶体的随机原子结构模型。基于密度泛函理论计算不同ZnO物质的量对GaN/ZnO固溶体模型电子结构和光学性质的影响。研究结果表明:ZnO/GaN固溶体形成能与结合能均为负值,结构稳定。随着ZnO物质的量的增加,固溶体的带隙先呈现下降趋势,最后呈现小幅上升趋势。对于ZnO物质的量分数在13.89%至22.22%的GaN/ZnO固溶体,可以观察到光吸收峰强度在可见光区各个波长范围内均有较强吸收。通过研究不同ZnO物质的量对GaN/ZnO固溶体能带结构和光吸收性能的影响,为GaN/ZnO固溶体光催化材料的设计与制备提供了理论参考。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 

分 类 号：O469[理学—凝聚态物理]