Notes on Doping

General

Internally, QuantumATK achieves doping by setting an external potential of the type AtomicCompensationCharge on the configuration. The doping charge is then assigned to a tagged selection of atoms in the configuration via this external potential. This set of functions is meant to simplify the procedure of adding doping to a configuration.

Add doping on a configuration by defining a selection of atoms on the configuration, setting a charge and optionally adding a tag for the selection.

Remove doping on a configuration by specifying the tag associated with the doped atoms.

Modify a selection of doped atoms by their doping tag. Possible modifications ínclude setting a new charge, changing the doping type or changing the doping tag.

Notes

  • All charge related input arguments must be given in terms of charge (e) per atom and as a positive float.

  • Charge type options: ‘n-type’, ‘p-type’

  • Default doping tags start with doping_i, where i is an integer ensuring the tag is unique.