First-principles Theoretical Study on Band of Strained Wurtzite Nb-doped ZnO
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2015年第3期
论文作者：乔丽萍 CHAI Changchun YANG Yintang YU Xinhai SHI Chunlei
文章页码：467 - 472
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.
乔丽萍1,2，CHAI Changchun2，YANG Yintang2，YU Xinhai2，SHI Chunlei2
2. Key Lab of Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University
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.
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