Strain effects on band structure of wurtzite ZnO: a GGA+U study  

作　　者：乔丽萍 柴常春 杨银堂 于新海 史春蕾 

机构地区：[1]Key Laboratory of Wide Band-Gap Semiconductor Materials and Devices,School of Microelectronics,Xidian University [2]School of Information Engineering,Tibet University for Nationalities

出　　处：《Journal of Semiconductors》2014年第7期32-36,共5页半导体学报（英文版）

基　　金：supported by the National Natural Science Foundation of China(Nos.60776034,61162025);the National Basic Research Program of China(No.2014CC339900)

摘　　要：Band structures in wurtzite bulk ZnO/Zn1-xMgxO are calculated using first-principles based on the framework of generalized gradient approximation to density functional theory with the introduction of the on-site Coulomb interaction. Strain effects on band gap, splitting energies of valence bands, electron and hole effective masses in strained bulk ZnO are discussed. According to the results, the band gap increases gradually with increasing stress in strained ZnO as an Mg content of Znl-xMgxO substrate less than 0.3, which is consistent with the experimental results. It is further demonstrated that electron mass of conduction band （CB） under stress increases slightly. There are almost no changes in effective masses of light hole band （LHB） and heavy hole band （HHB） along [00k] and [k00] directions under stress, and stress leads to an obvious decrease in effective masses of crystal splitting band （CSB） along the same directions.Band structures in wurtzite bulk ZnO/Zn1-xMgxO are calculated using first-principles based on the framework of generalized gradient approximation to density functional theory with the introduction of the on-site Coulomb interaction. Strain effects on band gap, splitting energies of valence bands, electron and hole effective masses in strained bulk ZnO are discussed. According to the results, the band gap increases gradually with increasing stress in strained ZnO as an Mg content of Znl-xMgxO substrate less than 0.3, which is consistent with the experimental results. It is further demonstrated that electron mass of conduction band （CB） under stress increases slightly. There are almost no changes in effective masses of light hole band （LHB） and heavy hole band （HHB） along [00k] and [k00] directions under stress, and stress leads to an obvious decrease in effective masses of crystal splitting band （CSB） along the same directions.

关 键 词：GGA ＋ U band gap splitting energies electron mass 

分 类 号：TN304.21[电子电信—物理电子学]