# -*- coding: utf-8 -*- # ------------------------------------------------------------- # Two-probe Configuration # ------------------------------------------------------------- # ------------------------------------------------------------- # Left Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [3.84001408591, 0.0, 0.0]*Angstrom vector_b = [0.0, 3.84001408591, 0.0]*Angstrom vector_c = [0.0, 0.0, 5.4306]*Angstrom left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements left_electrode_elements = [Silicon, Silicon, Silicon, Silicon] # Define coordinates left_electrode_coordinates = [[ 1.920007042956, 0. , 0.678825 ], [ 1.920007042956, 1.920007042956, 2.036475 ], [ 0. , 1.920007042956, 3.394125 ], [ 0. , 0. , 4.751775 ]]*Angstrom # Set up configuration left_electrode = BulkConfiguration( bravais_lattice=left_electrode_lattice, elements=left_electrode_elements, cartesian_coordinates=left_electrode_coordinates ) # Add external potential external_potential = AtomicCompensationCharge([ ('doping_0', -0.00400390214212), ('doping_1', 0.00400390214212) ]) left_electrode.setExternalPotential(external_potential) # ------------------------------------------------------------- # Right Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [3.84001408591, 0.0, 0.0]*Angstrom vector_b = [0.0, 3.84001408591, 0.0]*Angstrom vector_c = [0.0, 0.0, 5.4306]*Angstrom right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements right_electrode_elements = [Silicon, Silicon, Silicon, Silicon] # Define coordinates right_electrode_coordinates = [[ 1.920007042956, 0. , 0.678825 ], [ 1.920007042956, 1.920007042956, 2.036475 ], [ 0. , 1.920007042956, 3.394125 ], [ 0. , 0. , 4.751775 ]]*Angstrom # Set up configuration right_electrode = BulkConfiguration( bravais_lattice=right_electrode_lattice, elements=right_electrode_elements, cartesian_coordinates=right_electrode_coordinates ) # Add external potential external_potential = AtomicCompensationCharge([ ('doping_0', -0.00400390214212), ('doping_1', 0.00400390214212) ]) right_electrode.setExternalPotential(external_potential) # ------------------------------------------------------------- # Central Region # ------------------------------------------------------------- # Set up lattice vector_a = [3.84001408591, 0.0, 0.0]*Angstrom vector_b = [0.0, 3.84001408591, 0.0]*Angstrom vector_c = [0.0, 0.0, 76.0284]*Angstrom central_region_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements central_region_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, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, 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 central_region_coordinates = [[ 1.920007042956, 0. , 0.678825 ], [ 1.920007042956, 1.920007042956, 2.036475 ], [ 0. , 1.920007042956, 3.394125 ], [ 0. , 0. , 4.751775 ], [ 1.920007042956, 0. , 6.109425 ], [ 1.920007042956, 1.920007042956, 7.467075 ], [ 0. , 1.920007042956, 8.824725 ], [ 0. , 0. , 10.182375 ], [ 1.920007042956, 0. , 11.540025 ], [ 1.920007042956, 1.920007042956, 12.897675 ], [ 0. , 1.920007042956, 14.255325 ], [ 0. , 0. , 15.612975 ], [ 1.920007042956, 0. , 16.970625 ], [ 1.920007042956, 1.920007042956, 18.328275 ], [ 0. , 1.920007042956, 19.685925 ], [ 0. , 0. , 21.043575 ], [ 1.920007042956, 0. , 22.401225 ], [ 1.920007042956, 1.920007042956, 23.758875 ], [ 0. , 1.920007042956, 25.116525 ], [ 0. , 0. , 26.474175 ], [ 1.920007042956, 0. , 27.831825 ], [ 1.920007042956, 1.920007042956, 29.189475 ], [ 0. , 1.920007042956, 30.547125 ], [ 0. , 0. , 31.904775 ], [ 1.920007042956, 0. , 33.262425 ], [ 1.920007042956, 1.920007042956, 34.620075 ], [ 0. , 1.920007042956, 35.977725 ], [ 0. , 0. , 37.335375 ], [ 1.920007042956, 0. , 38.693025 ], [ 1.920007042956, 1.920007042956, 40.050675 ], [ 0. , 1.920007042956, 41.408325 ], [ 0. , 0. , 42.765975 ], [ 1.920007042956, 0. , 44.123625 ], [ 1.920007042956, 1.920007042956, 45.481275 ], [ 0. , 1.920007042956, 46.838925 ], [ 0. , 0. , 48.196575 ], [ 1.920007042956, 0. , 49.554225 ], [ 1.920007042956, 1.920007042956, 50.911875 ], [ 0. , 1.920007042956, 52.269525 ], [ 0. , 0. , 53.627175 ], [ 1.920007042956, 0. , 54.984825 ], [ 1.920007042956, 1.920007042956, 56.342475 ], [ 0. , 1.920007042956, 57.700125 ], [ 0. , 0. , 59.057775 ], [ 1.920007042956, 0. , 60.415425 ], [ 1.920007042956, 1.920007042956, 61.773075 ], [ 0. , 1.920007042956, 63.130725 ], [ 0. , 0. , 64.488375 ], [ 1.920007042956, 0. , 65.846025 ], [ 1.920007042956, 1.920007042956, 67.203675 ], [ 0. , 1.920007042956, 68.561325 ], [ 0. , 0. , 69.918975 ], [ 1.920007042956, 0. , 71.276625 ], [ 1.920007042956, 1.920007042956, 72.634275 ], [ 0. , 1.920007042956, 73.991925 ], [ 0. , 0. , 75.349575 ]]*Angstrom # Set up configuration central_region = BulkConfiguration( bravais_lattice=central_region_lattice, elements=central_region_elements, cartesian_coordinates=central_region_coordinates ) # Add external potential external_potential = AtomicCompensationCharge([ ('doping_0', -0.00400390214212), ('doping_1', 0.00400390214212) ]) central_region.setExternalPotential(external_potential) device_configuration = DeviceConfiguration( central_region, [left_electrode, right_electrode], equivalent_electrode_lengths=[10.8612, 10.861199999999997]*Angstrom, ) # Add tags device_configuration.addTags('doping_0', [ 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27]) device_configuration.addTags('doping_1', [28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55]) # ------------------------------------------------------------- # Calculator # ------------------------------------------------------------- #---------------------------------------- # Basis Set #---------------------------------------- basis_set = [ BasisGGAPseudoDojo.Silicon_Low, ] #---------------------------------------- # Exchange-Correlation #---------------------------------------- exchange_correlation = GGAHalf.PBE #---------------------------------------- # Numerical Accuracy Settings #---------------------------------------- left_electrode_k_point_sampling = MonkhorstPackGrid( na=5, nb=5, nc=87, ) left_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=left_electrode_k_point_sampling, density_mesh_cutoff=30.0*Hartree, ) right_electrode_k_point_sampling = MonkhorstPackGrid( na=5, nb=5, nc=87, ) right_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=right_electrode_k_point_sampling, density_mesh_cutoff=30.0*Hartree, ) device_k_point_sampling = MonkhorstPackGrid( na=5, nb=5, nc=87, ) device_numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=device_k_point_sampling, density_mesh_cutoff=30.0*Hartree, ) #---------------------------------------- # Poisson Solver Settings #---------------------------------------- left_electrode_poisson_solver = FastFourier2DSolver( boundary_conditions=[[PeriodicBoundaryCondition(),PeriodicBoundaryCondition()], [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()], [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()]] ) right_electrode_poisson_solver = FastFourier2DSolver( boundary_conditions=[[PeriodicBoundaryCondition(),PeriodicBoundaryCondition()], [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()], [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()]] ) #---------------------------------------- # Contour Integral Settings #---------------------------------------- equilibrium_contour = SemiCircleContour( integral_lower_bound=1.5*Hartree, ) contour_parameters = ContourParameters( equilibrium_contour=equilibrium_contour, ) #---------------------------------------- # Electrode Calculators #---------------------------------------- left_electrode_calculator = LCAOCalculator( basis_set=basis_set, exchange_correlation=exchange_correlation, numerical_accuracy_parameters=left_electrode_numerical_accuracy_parameters, poisson_solver=left_electrode_poisson_solver, ) right_electrode_calculator = LCAOCalculator( basis_set=basis_set, exchange_correlation=exchange_correlation, numerical_accuracy_parameters=right_electrode_numerical_accuracy_parameters, poisson_solver=right_electrode_poisson_solver, ) #---------------------------------------- # Device Calculator #---------------------------------------- calculator = DeviceLCAOCalculator( basis_set=basis_set, exchange_correlation=exchange_correlation, numerical_accuracy_parameters=device_numerical_accuracy_parameters, contour_parameters=contour_parameters, electrode_calculators= [left_electrode_calculator, right_electrode_calculator], ) device_configuration.setCalculator(calculator) nlprint(device_configuration) device_configuration.update() nlsave('silicon_pn_junction.hdf5', device_configuration)