When I try to simulate perovskite solar cells using SCAPS 1D then found a conversion error for the NiOx HTL layer. How to solve this issue?
Dear Firoz Khan Sir,
There are many reasons for convergence errors in SCAPS-1D. As an active user I have often find the situations. There are ways you can get rid of these errors, depending on the cause of errors.
1) The errors may arise due to improper band alignment.
remedy: Try to align the band structure properly by changing the electron affinity, band gap, carrier density, etc.( please do not go for any arbitrary values for get rid of convergence error, make sure that the values are not be compromised while eradicating the error).
2) The Position of the defect levels at both layers and interfaces.
3) Sometimes I found these are happening due to layers thickness. If the thickness of one layer is extremely high as compared to other layers, it happen.
remedy: try with lower thickness.
4) Another reason you may find in the numerical settings panel ( go to set problem- bottom you can find numerical settings) .
remedy: increase the number of iterations.
I have also found the issue related to NiO based cells.
Apart from these you are advised to take care of other parameters as well. Please do not compromise with values which are experimentally validated.
Take care of abs files and ftr files you have used.
If still the problem persists you may contact at [email protected].
Wish you all the best,
Regards,
Santu Mazumder
Dear Santu Mazumder, thanks for your valuable suggestion. I'll try to share the parameter values with you to solve this issue. Another issue is the bending of the IV curve at an open circuit, which give wrong values of Voc, FF, and PCE. Please share if you have any suggestions.
Dear Firoz Khan Sir,
Kindly share the image of the IV curve, where you found the bending issue.
Santu Mazumder, Please see Figures 9a & 10a of Optical Materials 100 (2020) 109631. Also Figure 5 (PCPDTBT, PTV, and P3HT) of Solid-State Electronics 126 (2016) 75–80.
Dear Firoz Khan Sir,
The reason behind the bending in the IV curve is Schottky barrier at both the contact (front and the back). As the work function of the front metal contact is increasing the barrier potential at the contact with FTO is increasing, the opposite thing happens for Back contact barrier potential. For example, for back contact work function of 5.3 ev it offers a barrier potential of approx .07 ev ( wrt Ef) whereas for a work function of 4.8 ev it is approx .57 ev (first ref paper).
If there be no Schottky barrier or the contact is ohmic you are supposed to get the perfect iv curve( actually the curve is in fourth quadrant, but some people represen is first quadrant).
The same explanation for the second paper. The output Parameters they have reported are correct.
I hope this answer will be able to clarify your doubt.
I would like to hear from you.
Regards,
Santu Mazumder
Santu Mazumder, in my simulation if I use spiro then large bending was found but if just changed HTL (eg. MoOx) then no bending
Dear Firoz Khan Sir,
It may be because of less schottky barrier offered by the junction with HTL layer. So when there is no Schottky barrier or less barrier there will be no bending or very less bending( actually there you may find bending, but negligible small).
This is one of the causes, why we use the HTL layer.
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