# ------------------------------------------------------------- # Left Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [3.84026316114, 0.0, 0.0]*Angstrom vector_b = [0.0, 3.84026316114, 0.0]*Angstrom vector_c = [0.0, 0.0, 5.43095224555]*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 = [[ 1.920131580572, 0. , 0.678869030696], [ 1.920131580572, 1.920131580572, 2.036607092089], [-0. , 1.920131580572, 3.394345153482], [-0. , 0. , 4.752083214875]]*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', 0.000400468130919), ('doping_1', -0.000400468130919) ]) left_electrode.setExternalPotential(external_potential) # ------------------------------------------------------------- # Right Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [3.84026316114, 0.0, 0.0]*Angstrom vector_b = [0.0, 3.84026316114, 0.0]*Angstrom vector_c = [0.0, 0.0, 5.43095224555]*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 = [[ 1.920131580572, 0. , 0.678869030638], [ 1.920131580572, 1.920131580572, 2.036607092031], [-0. , 1.920131580572, 3.394345153424], [-0. , 0. , 4.752083214817]]*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', 0.000400468130919), ('doping_1', -0.000400468130919) ]) right_electrode.setExternalPotential(external_potential) # ------------------------------------------------------------- # Central Region # ------------------------------------------------------------- # Set up lattice vector_a = [3.84026316114, 0.0, 0.0]*Angstrom vector_b = [0.0, 3.84026316114, 0.0]*Angstrom vector_c = [0.0, 0.0, 65.1714269469]*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] # Define coordinates central_region_coordinates = [[ 1.920131580572, 0. , 0.678869030696], [ 1.920131580572, 1.920131580572, 2.036607092089], [ -0. , 1.920131580572, 3.394345153482], [ -0. , 0. , 4.752083214875], [ 1.920131580572, 0. , 6.109821276268], [ 1.920131580572, 1.920131580572, 7.467559337661], [ -0. , 1.920131580572, 8.825297399054], [ -0. , 0. , 10.183035460447], [ 1.920131580572, 0. , 11.54077352184 ], [ 1.920131580572, 1.920131580572, 12.898511583233], [ -0. , 1.920131580572, 14.256249644626], [ -0. , 0. , 15.613987706019], [ 1.920131580572, 0. , 16.971725767412], [ 1.920131580572, 1.920131580572, 18.329463828805], [ -0. , 1.920131580572, 19.687201890198], [ -0. , 0. , 21.044939951591], [ 1.920131580572, 0. , 22.402678012984], [ 1.920131580572, 1.920131580572, 23.760416074377], [ -0. , 1.920131580572, 25.11815413577 ], [ -0. , 0. , 26.475892197163], [ 1.920131580572, 0. , 27.833630258556], [ 1.920131580572, 1.920131580572, 29.191368319949], [ -0. , 1.920131580572, 30.549106381342], [ -0. , 0. , 31.906844442735], [ 1.920131580572, 0. , 33.264582504128], [ 1.920131580572, 1.920131580572, 34.622320565521], [ -0. , 1.920131580572, 35.980058626914], [ -0. , 0. , 37.337796688307], [ 1.920131580572, 0. , 38.6955347497 ], [ 1.920131580572, 1.920131580572, 40.053272811093], [ -0. , 1.920131580572, 41.411010872486], [ -0. , 0. , 42.768748933879], [ 1.920131580572, 0. , 44.126486995272], [ 1.920131580572, 1.920131580572, 45.484225056665], [ -0. , 1.920131580572, 46.841963118058], [ -0. , 0. , 48.199701179451], [ 1.920131580572, 0. , 49.557439240844], [ 1.920131580572, 1.920131580572, 50.915177302237], [ -0. , 1.920131580572, 52.27291536363 ], [ -0. , 0. , 53.630653425023], [ 1.920131580572, 0. , 54.988391486416], [ 1.920131580572, 1.920131580572, 56.346129547809], [ -0. , 1.920131580572, 57.703867609202], [ -0. , 0. , 59.061605670595], [ 1.920131580572, 0. , 60.419343731988], [ 1.920131580572, 1.920131580572, 61.777081793381], [ -0. , 1.920131580572, 63.134819854774], [ -0. , 0. , 64.492557916167]]*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', 0.000400468130919), ('doping_1', -0.000400468130919) ]) central_region.setExternalPotential(external_potential) device_configuration = DeviceConfiguration( central_region, [left_electrode, right_electrode] ) # 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]) device_configuration.addTags('doping_1', [24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47])