Any one can help me how to calculate the band edges of semiconductor based on theoretical calculations. I need to calculate the the band edge positions for ZnO and CdS. Authors have reported that -4.3 eV for ZnO and -4.1 eV for CdS. But i am facing a problem during the calculation of band edges for these materials. What i am getting is quite different from reported. So any one can help me how to calculate these band edges step by step.
Thank you
Dear Syam,
Please study this useful article.
"Band engineering at interfaces: theory and numerical experiments"
J. Phys. D: Appl. Phys. 31 (1998) 1273–1299.
Best Regards
Jaafar Jalilian
hi,
by theoretical calculation you mean simulation?if yes, there are different ways you can get the great results in agree with experiment. If you need more accuracy, GW would be perfect.
if you mean simulation, let me know, maybe i can help.
your
masoud
Hi Masoud Berahman,
Actually i was trying to calculate the band edges using the formula but the problem is that i am getting the band edge values opposite like as ZnO i am getting -0.5 eV and CdS i am getting -0.4 eV. If this is the case electron transfer is possible from ZnO to CdS but this is not true according to literature, the electron transfer is possible from CdS to ZnO. I do not understood why its happening? If you have any idea about this, please help me.
Thank you
Hi,
Which bandgap simulation software are you using for calculation the conduction and valavce band edges ?
Hi well i don't know what happen in theory or even it is possible to consider all the effects but calculation based on DFT contains error in CdS and you need hubbard term to solve it . which can applied using quantum espresso.
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