【摘 要】
：
The strain effects of the Zn1-xMgxO substrate on the bands structure of wurtzite Nb-doped ZnO bulk materials have been investigated usingfi rst-principles calculations based on density functional theory. Firstly, the band gap increases gradually with incr
【机 构】
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Xizang Key Laboratory of 0ptical Information Processing and Visualization Technology, School of Info
【出 处】
：
武汉理工大学学报（材料科学版）（英文版）
论文部分内容阅读
The strain effects of the Zn1-xMgxO substrate on the bands structure of wurtzite Nb-doped ZnO bulk materials have been investigated usingfi rst-principles calculations based on density functional theory. Firstly, the band gap increases gradually with increasing Nb contents in unstrained Nb-doped ZnO, which is consistent with the experimental results. Secondly, the band gap decreases with increasing substrate stress in Nb-doped ZnO/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 ZnO/Zn1-xMgxO is also given.
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