dope_reservoir is a function which impose a doping equal to the molar_fraction (defined as the ration between the number of doping atoms over the number of atoms) in correspondence of the atoms of the NEGF_class, which are included in the hexahedric region defined by the numpy array boundary_box, containing its coordinate xmin, xmax, ymin, ymax, zmin, zmax.
If we have a (13,0) CNT, 30 nm long, and we want to define two reservoirs (source and drain), 10 nm long, with molar fraction 5e-3 and -5e-3, respectively, a python script could be the following:
from NanoTCAD_ViDES import *
#I create the (13,0) CNT, 30 nm long
#I create the grid
# I then define the interface
# I define the source reservoir 5e-3
# I define the drain reservoir doped -5e-3
Please note that firstNEGF_class has to be defined, then the grid, and after that the interface.
Once all these three classes have been defined, the doping of the reservoir can be imposed.