Acta Phys. -Chim. Sin. ›› 2015, Vol. 31 ›› Issue (9): 1677-1682.doi: 10.3866/PKU.WHXB201506301

• THEORETICALAND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

Zhi-Gang. WANG1,2,Xiang-Ming. ZENG2,Yang. ZHANG3,Rao. HUANG2,Yu-Hua. WEN2,*()   

  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:2015-03-24 Published:2015-09-06
  • Contact: Yu-Hua. WEN E-mail:yhwen@xmu.edu.cn
  • Supported by:
    the National Natural Science Foundation of China(10702056, 11204252);Scientific Research Fund of SichuanProvincial Education Department, China(12ZA072)

Abstract:

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.

Key words: ZnO, Strain, Band structure, First-principles calculation

MSC2000: 

  • O641