Citation: WANG Zhi-Gang, ZENG Xiang-Ming, ZHANG Yang, HUANG Rao, WEN Yu-Hua. First-Principles Study of Effect of Strain on the Band Structure of ZnO Monolayer[J]. Acta Physico-Chimica Sinica, ;2015, 31(9): 1677-1682. doi: 10.3866/PKU.WHXB201506301 shu

First-Principles Study of Effect of Strain on the Band Structure of ZnO Monolayer

1.
1 College of Physics and Electronic Engineering, Leshan Normal University, Leshan 614004, Sichuan Province, P. R. China;
2 Department of Physics, Xiamen University, Xiamen 361005, Fujian Province, P. R. China;
3 Department of Applied Physics, Xi'an Jiaotong University, Xi'an 710049, P. R. China

Received Date: 24 March 2015
Available Online: 30 June 2015
Fund Project: 国家自然科学基金(10702056, 11204252) (10702056, 11204252)四川省教育厅(12ZA072)资助项目 (12ZA072)

The effect of strain on the band structure of the ZnO monolayer has been investigated by firstprinciples calculations based on density functional theory. The results reveal that the band structure of the ZnO monolayer presents different dependences on three types of strain. The band gap linearly and steeply varies under uniaxial zigzag compressive strain and armchair tensile strain, while it shows nonlinear dependence on the other types of strain. Therefore, uniaxial zigzag compressive strain and armchair tensile strain should be the most effective to tune the band gap. This work has significant implications for application of strain to tune the optical and catalytic properties of ZnO nanofilms.
- ZnO,
- Strain,
- Band structure,
- First-principles calculation
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