Strain effects on band structure of wurtzite ZnO: a GGA

被引:7
作者
Qiao Liping [1 ,2 ]
Chai Changchun [1 ]
Yang Yintang [1 ]
Yu Xinhai [1 ]
Shi Chunlei [1 ]
机构
[1] Xidian Univ, Sch Microelect, Key Lab Wide Band Gap Semicond Mat & Devices, Xian 710071, Peoples R China
[2] Tibet Univ National, Sch Informat Engn, Xianyang 712082, Peoples R China
基金
中国国家自然科学基金;
关键词
GGA + U; band gap; splitting energies; electron mass;
D O I
10.1088/1674-4926/35/7/073004
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
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 Zn1-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.
引用
收藏
页数:5
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