等价阴-阳离子共掺杂调节ZnO的能带结构及其光催化活性  

Enhanced Photocatalytic Activity of ZnO for Water-splitting with Isovalent Anion-Cation Codoping:First-principles Calculations

作　　者：潘靖[1] 沈国华[2] PAN Jing;SHEN Guohua(College of Physics Science and Technology,Yangzhou University,Yangzhou,Jiangsu 225002,China;Jiangsu Surveying and Design Institute of Water Resources Co.Ltd,Yangzhou,Jiangsu 225002,China)

机构地区：[1]扬州大学物理科学与技术学院,江苏扬州225002 [2]江苏省水利勘测设计研究院有限公司,江苏扬州225002

出　　处：《计算物理》2021年第3期371-378,共8页Chinese Journal of Computational Physics

基　　金：Supported by the Natural Science Foundation of China(11774302);the Qinglan Project of Jiangsu Province of Yangzhou University。

摘　　要：采用等价阴-阳离子共掺的方法调节ZnO的能带结构,提高其光催化分解水制氢的效率。计算结果表明:等价阴-阳离子共掺不仅减小了ZnO的带隙,使其在可见光区域的光吸收增强,而且能有效抑制电子-空穴的复合,提高载流子迁移率。(Cd+Te)共掺杂的ZnO是较理想的水分解的光催化剂,因为它具有合适的带隙、较少的电子-空穴复合中心、增强的可见光区域的光吸收和与水氧化还原势相匹配的带边位置。等价阴-阳离子共掺的方法也可运用到其它宽带隙的半导体中以提高光催化活性。We propose an isovalent anion-cation codoping approach to improve photoelectrochemical(PEC)water-splitting efficiency of ZnO for hydrogen production.First-principles calculations reveal that the isovalent codoping reduces the band gap to enhance optical absorption in visible light and suppresses electron-hole recombination centers to improve carrier mobility as well.Specifically,(Cd+Te)codoped ZnO may be a strong candidate for PEC water-splitting in virtue of its suitable band gap and matched band edge positions for water redox.This isovalent codoping approach could be applied in other wide-band-gap semiconductors for improving photocatalytic activity.

关 键 词：ZNO 光催化水分解 等价阴阳离子共掺 第一性原理计算 宽带隙半导体 

分 类 号：O472.3[理学—半导体物理]