Can I use amset to calculate the mobility of doped system

Dear developer,
I have established a doping system composed of 63 Si atoms and 1 p atom (one Si atom in the 64-si system is replaced by P atom). Can I calculate the mobility of the doping system with amset?

That is an interesting use case for AMSET. I’ll just note that AMSET already includes scattering due to charged impurities (IMP scattering) and can handle carrier concentrations using the doping keyword. However, there can be other effects from defects, such as band hybridisation that change the effective mass which the current AMSET implementation does not consider.

My worry with your approach is that unless you use a very large supercell the defect concentration will be very high and so the defect band will contribute considerably to charge transport.

Thanks for your reply, Can I think that “a very large supercell” means that the doping concentration of the supercell used for calculation is similar to that in the experiment?