Hey Mohamed,
In general, modeling PL is not an approach most people take for ZnO. ZnO PL is highly sensitive to so many material properties that we don't yet understand well. That is the advantage in the PL experiment -that it allows us to probe ZnO despite many shortcomings in our theoretical understanding of the material.
Density Functional Theory calculation would be a more appropriate approach if you are interested in the electronic bandstructure of ZnO.
Thank you for your answer
Have some studies about Density Functional Theory calculation for the electronic bandstructure of ZnO.
Thank you
There are a few very nice reviews written about excitonic (near band edge) luminescence, defects (hence deep luminescence) and theoretical (ab inito) investigations of the electronic band structure of ZnO. I suggest having a look at:
Meyer et al, physica status solidi (2004): excitons
McCluskey and Jokela, Journal of Applied Physics (2009): defects
Janotti and Van de Walle, Reports on Progress in Physics (2009): theory
What exactly do you want to simulate? Emission spectrum? Dependence of intensity on whatever parameters (film thickness)?
The temperature dependece at low temperatures of the excitonic lines is dependent on the Stark effect due to the piezoeletriv LA and the polar LO phons. See old papers by Dow and Redfield (Physical Review in the 60ties and 70ties of the 20th century)
on the fields of polar phonons and the influence of such fields on the thermal shift of the absorption edge in II-VI compounds by Brada et al., all published in the !980ties in the Physical Review
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