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