addDoping¶

addDoping(configuration, indices, charge, doping_type, tag=None)¶

Add doping to selected atoms in a configuration.

Parameters:

configuration (AtomicConfiguration) – The configuration to affect.
indices (ndarray) – The indices of a selection of atoms in the configuration to which doping should be added.
charge (float) – The doping charge to apply. This value is interpreted as being in the unit e/atom.
doping_type (NType | PType) – The new doping type to apply to the tagged atoms.
tag (str | None) – The tag to assign to this doping selection.

Usage Examples¶

Add n-type doping to a selection of atoms in a Si crystal.

# --- Setup a configuration ---
# Set up lattice
vector_a = [5.4306, 0.0, 0.0]*Angstrom
vector_b = [0.0, 5.4306, 0.0]*Angstrom
vector_c = [0.0, 0.0, 16.291800000000002]*Angstrom
lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
elements = [Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon,
            Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon,
            Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon,
            Silicon, Silicon, Silicon]

# Define coordinates
fractional_coordinates = [[ 0.            ,  0.            ,  0.            ],
                          [ 0.            ,  0.            ,  0.333333333333],
                          [ 0.            ,  0.            ,  0.666666666667],
                          [ 0.25          ,  0.25          ,  0.083333333333],
                          [ 0.25          ,  0.25          ,  0.416666666667],
                          [ 0.25          ,  0.25          ,  0.75          ],
                          [ 0.5           ,  0.5           ,  0.            ],
                          [ 0.5           ,  0.5           ,  0.333333333333],
                          [ 0.5           ,  0.5           ,  0.666666666667],
                          [ 0.75          ,  0.75          ,  0.083333333333],
                          [ 0.75          ,  0.75          ,  0.416666666667],
                          [ 0.75          ,  0.75          ,  0.75          ],
                          [ 0.5           ,  0.            ,  0.166666666667],
                          [ 0.5           ,  0.            ,  0.5           ],
                          [ 0.5           ,  0.            ,  0.833333333333],
                          [ 0.75          ,  0.25          ,  0.25          ],
                          [ 0.75          ,  0.25          ,  0.583333333333],
                          [ 0.75          ,  0.25          ,  0.916666666667],
                          [ 0.            ,  0.5           ,  0.166666666667],
                          [ 0.            ,  0.5           ,  0.5           ],
                          [ 0.            ,  0.5           ,  0.833333333333],
                          [ 0.25          ,  0.75          ,  0.25          ],
                          [ 0.25          ,  0.75          ,  0.583333333333],
                          [ 0.25          ,  0.75          ,  0.916666666667]]

# Set up configuration
bulk_configuration = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
)

# Add external potential
external_potential = AtomicCompensationCharge()
bulk_configuration.setExternalPotential(external_potential)

# Make a selection of atoms to add doping to
selected_indices = numpy.array([2, 5, 8, 11, 14, 17, 20, 23])

# --- Add doping ---
addDoping(
    configuration=bulk_configuration,
    indices=selected_indices,
    charge=0.000200195107106,
    doping_type=N_type,
    tag='doping_0'
)

addDoping_example.py