The Effect of Mo and Cr Doping on Photoelectric Properties of ZnO:First Principle Study

Abstract

Abstract: The photoelectric properties of intrinsic ZnO, Mo-doped ( MoZn ) and Cr-doped ( CrZn ) systems have been calculated using a method based on the first principles of density generalization theory, and the effect of doping on the photoelectric properties of the systems has been discussed theoretically. MoZn and CrZn behave as n-type semiconductors, but Mo doping makes the system bandgap broader and the characteristic spectrum blue-shifted, reducing the absorption ability of visible light; while Cr doping makes the system bandgap narrower and the characteristic spectrum red-shifted, which expands the response range of visible light. In addition, Mo and Cr doping makes the ZnO band edges move towards the low-energy end, which makes the electron jump easy to realize and effectively reduces the composite probability of photogenerated electron-hole pairs. It can be seen that Cr doping has a positive effect on the improvement of ZnO.

Key words: ZnO, doping, photovoltaic properties, first principle

CLC Number:

O431.2

GAO Chengjuan, GU Xiuli, YAN Yuxing. The Effect of Mo and Cr Doping on Photoelectric Properties of ZnO:First Principle Study[J]. Journal of Qujing Normal University, 2024, 43(3): 6-12.

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