# ------------------------------------------------------------- # 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], [ 2.016434286971, -0.145381165458, 6.055048892488], [ 2.041706216937, 1.791571901428, 7.390059732641], [ 0.101628682282, 1.737630464589, 8.80411540975 ], [ 0.148408430807, -0.169510385806, 10.137385408199], [ 2.10143194895 , -0.149195478597, 11.494514511156], [ 2.114528647857, 1.719848115881, 12.888963951414], [ 0.190841326463, 1.763675162684, 14.18449067944 ], [ 0.121327731208, -0.098827584478, 15.578319940167], [ 2.044668177382, -0.136863117206, 16.929042568229], [ 2.050235969426, 1.757785977319, 18.245850508062], [ 0.069681685258, 1.909141511531, 19.65712647311 ], [ -0.113877763972, 0.048149363626, 20.994156550441], [ 1.865590259113, -0.049551084619, 22.350296509555], [ 2.009663410249, 1.85370923752 , 23.767667181882], [ 0.049137240717, 2.038000110037, 25.103040223946], [ -0.079944850806, 0.13297953392 , 26.493238465813], [ 1.872608130901, 0.02387778566 , 27.880012659765], [ 1.851207751749, 1.930700820986, 29.234036817021], [ -0.091984884736, 1.852677225623, 30.595368317226], [ -0.023475283546, -0.049913322863, 31.975393052062], [ 1.879858465184, 0.168182719329, 33.306303749712], [ 1.650990414659, 2.184819187793, 34.65358767029 ], [ -0.237118060174, 2.3213312816 , 36.02050264461 ], [ -0.406155536694, 0.394155985364, 37.350949046846], [ 1.456114549281, 0.384440379066, 38.687787197549], [ 1.562815721344, 2.239269110379, 40.095015953875], [ -0.334669678911, 2.124039561303, 41.404230711471], [ -0.213614542809, 0.295581008497, 42.810967752924], [ 1.814557869562, 0.17620749236 , 44.2047963348 ], [ 1.838386021514, 2.092429872894, 45.562876431854], [ -0.078194718975, 2.026734675101, 46.970096901005], [ -0.046920390973, 0.037474629241, 48.378333558798], [ 1.871971528372, -0.033892320355, 49.709828528662], [ 1.947557004967, 1.909412947625, 51.119117480308], [ 0.072384373867, 1.847169572046, 52.439585087926], [ 0.010918185597, -0.01090151496 , 53.790952952659], [ 2.050352626651, -0.167276970215, 55.026255899368], [ 2.010668056959, 1.834352197794, 56.434665821068], [ 0.18693983567 , 1.791445340793, 57.548913946246], [ 0.169501428036, -0.065266913841, 58.842712853748], [ 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])