doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.
Dear prof. Sean Kavanagh,
Could you please tell me if the doped program can be used for organic-inorganic hybrid systems, for instance, the hybrid CH3NH3PbI3? Recently, I want to use doped to calculate the impact of hydrogen vacanciescarrier non-radiative recombination. The hydrogen vacancy was created by removing the hydrogen atom on nitrogen atom VH(N). I tried to use doped to generate the defective configuration with VH(N) and obtained the degeneracy factor, but I'm not sure if the output is correct (g=8).
Looking forward for you replying. Wish you have a nice day!!!
Sincerely
Wencai Zhou
(Not sure if this is @WencaiZhou)
Hi Wencai,
Yes doped can be used for organic-inorganic hybrid systems and yes there is no reason the degeneracy factor would not be correct in this case (we have tested this functionality extensively) – for the given, static, host supercell.
However, in the organic-inorganic hybrid systems at room temperature you also have molecular rotations I believe (I’m not so familiar with these systems), and so this would affect the effective symmetry and thus degeneracy at elevated temperatures.
If you have questions about doped, please post on the GitHub Issues page rather than emailing directly.
Copying this email exchange for reference.
(Not sure if this is @WencaiZhou)