First-principles Theoretical Study on Band of Strained Wurtzite Nb-doped ZnO

作     者：乔丽萍 CHAI Changchun YANG Yintang YU Xinhai SHI Chunlei 

作者机构：Xizang Key Laboratory of Optical Information Processing and Visualization Technology School of Information Engineering Xizang University for Nationalities Key Lab of Wide Band-Gap Semiconductor Materials and Devices School of Microelectronics Xidian University 

出 版 物：《Journal of Wuhan University of Technology(Materials Science)》 (武汉理工大学学报（材料科学英文版）)

年 卷 期：2015年第30卷第3期

页      面：467-472页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：Funded by the National Natural Science Foundation of China(Nos.61334003 61162025 60776034) 

主　　题：strain band gap Splitting energies effective mass 

摘      要：The strain effects of the Zn1-xMgxO substrate on the bands structure of wurtzite Nb-doped Zn O bulk materials have been investigated using fi rst-principles calculations based on density functional theory. Firstly, the band gap increases gradually with increasing Nb contents in unstrained Nb-doped Zn O, which is consistent with the experimental results. Secondly, the band gap decreases with increasing substrate stress in Nb-doped Zn O/Zn1-xMgxO. Splitting energies between HHB（Heavy Hole Band） and LHB（Light Hole Band）, HHB and CSB（Crystal Splitting Band） in Zn0.9167Nb0.0833O/Zn1-xMgxO almost remain unchanged with increasing substrate stress, while decrease slightly in Zn0.875Nb0.125O/Zn1-xMgxO. In addition, detailed analysis of the strain effects on the effective masses of electron and hole in Nb-doped Zn O/Zn1-xMgxO is also given.