Dear Dr/Mr. Anand Pandey,

I hope you are doing well.

Well, your simulation result faces convergence error (if I am not wrong) due to improper band bending (there are other causes also). Please check the electron affinity, N_A, N_D, and E_g again.

Give the above-mentioned input as per the permissible range for each layer.

Simulating with a simple structure (with p-Perovskite/n-buffer) is a good practice, followed by adding the other layers. Then only you can find the issue. It will be better to find the cause of the issue in this way.

Another cause can be the interface defect.

If you are still facing the issue, please feel free to ask.

Sincerely Yours,

Santu

Thank you Santu Mazumder, I will try and get back to you for possible help.

With Regards

Anand