# ------------------------------------------------------------- # Left Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [3.82289, 0.0, 0.0]*Angstrom vector_b = [0.0, 7.64578, 0.0]*Angstrom vector_c = [0.0, 0.0, 9.09898335764]*Angstrom left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements left_electrode_elements = [Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver] # Define coordinates left_electrode_coordinates = [[ 1.911444817361, 0. , 1.137372919705], [ 0. , 1.911444817358, 1.137372919705], [ 1.911444817361, 3.822889634723, 1.137372919705], [ 0. , 5.73433445208 , 1.137372919705], [ 0. , 0. , 3.412118759115], [ 1.911444817361, 1.911444817358, 3.412118759115], [ 0. , 3.822889634723, 3.412118759115], [ 1.911444817361, 5.73433445208 , 3.412118759115], [ 1.911444817361, 0. , 5.686864598525], [ 0. , 1.911444817358, 5.686864598525], [ 1.911444817361, 3.822889634723, 5.686864598525], [ 0. , 5.73433445208 , 5.686864598525], [ 0. , 0. , 7.961610437935], [ 1.911444817361, 1.911444817358, 7.961610437935], [ 0. , 3.822889634723, 7.961610437935], [ 1.911444817361, 5.73433445208 , 7.961610437935]]*Angstrom # Set up configuration left_electrode = BulkConfiguration( bravais_lattice=left_electrode_lattice, elements=left_electrode_elements, cartesian_coordinates=left_electrode_coordinates ) # ------------------------------------------------------------- # Right Electrode # ------------------------------------------------------------- # Set up lattice vector_a = [3.82289, 0.0, 0.0]*Angstrom vector_b = [0.0, 7.64578, 0.0]*Angstrom vector_c = [0.0, 0.0, 10.8127647377]*Angstrom right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements right_electrode_elements = [Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon] # Define coordinates right_electrode_coordinates = [[ 0.000017938338, 1.91145397311 , 0.675559775555], [ 0.000017938338, 5.734343607833, 0.675559775555], [ 0.000017938338, 0.000009155753, 2.027155367715], [ 0.000017938338, 3.822898790476, 2.027155367715], [ 1.911462755699, 0.000009155753, 3.378750959965], [ 1.911462755699, 3.822898790476, 3.378750959965], [ 1.911462755699, 1.91145397311 , 4.730346552125], [ 1.911462755699, 5.734343607833, 4.730346552125], [ 0.000017938338, 1.91145397311 , 6.081942144395], [ 0.000017938338, 5.734343607833, 6.081942144395], [ 0.000017938338, 0.000009155753, 7.433537736555], [ 0.000017938338, 3.822898790476, 7.433537736555], [ 1.911462755699, 0.000009155753, 8.785133328825], [ 1.911462755699, 3.822898790476, 8.785133328825], [ 1.911462755699, 1.91145397311 , 10.136728920985], [ 1.911462755699, 5.734343607833, 10.136728920985]]*Angstrom # Set up configuration right_electrode = BulkConfiguration( bravais_lattice=right_electrode_lattice, elements=right_electrode_elements, cartesian_coordinates=right_electrode_coordinates ) # Add tags right_electrode.addTags('doping_0') # Add external potential external_potential = AtomicCompensationCharge([ ('doping_0', 0.000197528774985) ]) right_electrode.setExternalPotential(external_potential) # ------------------------------------------------------------- # Central Region # ------------------------------------------------------------- # Set up lattice vector_a = [3.82289, 0.0, 0.0]*Angstrom vector_b = [0.0, 7.64578, 0.0]*Angstrom vector_c = [0.0, 0.0, 149.079352271]*Angstrom central_region_lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements central_region_elements = [Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, 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, 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, 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, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon] # Define coordinates central_region_coordinates = [[ 1.911444817361, 0. , 1.137372919705], [ 0. , 1.911444817358, 1.137372919705], [ 1.911444817361, 3.822889634723, 1.137372919705], [ 0. , 5.73433445208 , 1.137372919705], [ 0. , 0. , 3.412118759115], [ 1.911444817361, 1.911444817358, 3.412118759115], [ 0. , 3.822889634723, 3.412118759115], [ 1.911444817361, 5.73433445208 , 3.412118759115], [ 1.911444817361, 0. , 5.686864598525], [ 0. , 1.911444817358, 5.686864598525], [ 1.911444817361, 3.822889634723, 5.686864598525], [ 0. , 5.73433445208 , 5.686864598525], [ 0. , 0. , 7.961610437935], [ 1.911444817361, 1.911444817358, 7.961610437935], [ 0. , 3.822889634723, 7.961610437935], [ 1.911444817361, 5.73433445208 , 7.961610437935], [ 1.911444817361, 0. , 10.236356277345], [ 0. , 1.911444817358, 10.236356277345], [ 1.911444817361, 3.822889634723, 10.236356277345], [ 0. , 5.73433445208 , 10.236356277345], [ 0. , 0. , 12.511102116755], [ 1.911444817361, 1.911444817358, 12.511102116755], [ 0. , 3.822889634723, 12.511102116755], [ 1.911444817361, 5.73433445208 , 12.511102116755], [ 1.911444817361, 0. , 14.785847956275], [ 0. , 1.911444817358, 14.785847956275], [ 1.911444817361, 3.822889634723, 14.785847956275], [ 0. , 5.73433445208 , 14.785847956275], [ 0. , 0. , 17.060593795685], [ 1.911444817361, 1.911444817358, 17.060593795685], [ 0. , 3.822889634723, 17.060593795685], [ 1.911444817361, 5.73433445208 , 17.060593795685], [ -0.000000286846, 5.734326011931, 19.355242918493], [ -0.000000187091, 1.911453387454, 19.35524306099 ], [ 1.911444726941, -0.000000404873, 19.357441888127], [ 1.911444798665, 3.822889674465, 19.357479143268], [ 1.911444856569, 1.911245081573, 21.652870003795], [ 1.911444696235, 5.734534592845, 21.652870231866], [ -0.000000249615, -0.00000035008 , 21.654865485827], [ -0.000000195152, 3.822890043693, 21.654902384629], [ -0.000000371893, 1.911427951693, 23.942843216345], [ -0.000000492133, 5.734351980533, 23.942844024244], [ 1.911444596451, 3.822889975683, 23.953767566439], [ 1.911444561725, -0.00000000801 , 23.953975275508], [ 1.91144455675 , 1.911197295596, 26.147010419383], [ 1.911444514763, 5.734584296183, 26.147011370673], [ -0.000000334585, 3.822890575628, 26.436781132094], [ -0.000000345477, 0.000000928462, 26.437603557979], [ 1.911444719053, 3.822891146253, 28.10996486504 ], [ 1.911444700679, 0.000002298417, 28.110113945966], [ 1.911444619822, 5.734357570114, 29.456797372745], [ 1.911444620708, 1.911426344969, 29.456798865137], [ -0.00000031629 , 5.733977238413, 30.814935568332], [ -0.000000308125, 1.911810297404, 30.814936844168], [ -0.000000130101, 0.000003820929, 32.164490233011], [ -0.000000230176, 3.822894625137, 32.165730185875], [ 1.911445202887, 0.000006171979, 33.517898674129], [ 1.911445090607, 3.822897086937, 33.519058324329], [ 1.911446720254, 1.911050651071, 34.870099658732], [ 1.91144691458 , 5.73474417572 , 34.87010131317 ], [ 0.000002542773, 1.911092389832, 36.222960694502], [ 0.00000273835 , 5.734705174994, 36.222961598818], [ 0.000007364893, 3.822898813514, 37.573480958456], [ 0.00000687542 , 0.00000958887 , 37.574323877294], [ 1.911453476462, 3.8229015685 , 38.925451487929], [ 1.911453137111, 0.00001065141 , 38.9261287642 ], [ 1.911459931637, 1.911741302285, 40.276206679298], [ 1.911459837809, 5.734060142197, 40.276207633757], [ 0.000014412204, 1.911454211548, 41.627753102501], [ 0.000014412204, 5.734343846271, 41.627753102501], [ 0.000014412204, 0.000009394191, 42.979348694771], [ 0.000014412204, 3.822899028914, 42.979348694771], [ 1.911459229565, 0.000009394191, 44.330944286931], [ 1.911459229565, 3.822899028914, 44.330944286931], [ 1.911459229565, 1.911454211548, 45.682539879201], [ 1.911459229565, 5.734343846271, 45.682539879201], [ 0.000014412204, 1.911454211548, 47.034135471361], [ 0.000014412204, 5.734343846271, 47.034135471361], [ 0.000014412204, 0.000009394191, 48.385731063631], [ 0.000014412204, 3.822899028914, 48.385731063631], [ 1.911459229565, 0.000009394191, 49.737326655791], [ 1.911459229565, 3.822899028914, 49.737326655791], [ 1.911459229565, 1.911454211548, 51.088922248061], [ 1.911459229565, 5.734343846271, 51.088922248061], [ 0.000014412204, 1.911454211548, 52.440517840221], [ 0.000014412204, 5.734343846271, 52.440517840221], [ 0.000014412204, 0.000009394191, 53.792113432491], [ 0.000014412204, 3.822899028914, 53.792113432491], [ 1.911459229565, 0.000009394191, 55.143709024651], [ 1.911459229565, 3.822899028914, 55.143709024651], [ 1.911459229565, 1.911454211548, 56.495304616921], [ 1.911459229565, 5.734343846271, 56.495304616921], [ 0.000014412204, 1.911454211548, 57.846900209081], [ 0.000014412204, 5.734343846271, 57.846900209081], [ 0.000014412204, 0.000009394191, 59.198495801351], [ 0.000014412204, 3.822899028914, 59.198495801351], [ 1.911459229565, 0.000009394191, 60.550091393621], [ 1.911459229565, 3.822899028914, 60.550091393621], [ 1.911459229565, 1.911454211548, 61.901686985781], [ 1.911459229565, 5.734343846271, 61.901686985781], [ 0.000014412204, 1.911454211548, 63.253282577941], [ 0.000014412204, 5.734343846271, 63.253282577941], [ 0.000014412204, 0.000009394191, 64.604878170211], [ 0.000014412204, 3.822899028914, 64.604878170211], [ 1.911462755699, 0.000009155753, 65.955985329465], [ 1.911462755699, 3.822898790476, 65.955985329465], [ 1.911462755699, 1.91145397311 , 67.307580921625], [ 1.911462755699, 5.734343607833, 67.307580921625], [ 0.000017938338, 1.91145397311 , 68.659176513895], [ 0.000017938338, 5.734343607833, 68.659176513895], [ 0.000017938338, 0.000009155753, 70.010772106055], [ 0.000017938338, 3.822898790476, 70.010772106055], [ 1.911462755699, 0.000009155753, 71.362367698325], [ 1.911462755699, 3.822898790476, 71.362367698325], [ 1.911462755699, 1.91145397311 , 72.713963290485], [ 1.911462755699, 5.734343607833, 72.713963290485], [ 0.000017938338, 1.91145397311 , 74.065558882755], [ 0.000017938338, 5.734343607833, 74.065558882755], [ 0.000017938338, 0.000009155753, 75.417154474915], [ 0.000017938338, 3.822898790476, 75.417154474915], [ 1.911462755699, 0.000009155753, 76.768750067165], [ 1.911462755699, 3.822898790476, 76.768750067165], [ 1.911462755699, 1.91145397311 , 78.120345659325], [ 1.911462755699, 5.734343607833, 78.120345659325], [ 0.000017938338, 1.91145397311 , 79.471941251595], [ 0.000017938338, 5.734343607833, 79.471941251595], [ 0.000017938338, 0.000009155753, 80.823536843755], [ 0.000017938338, 3.822898790476, 80.823536843755], [ 1.911462755699, 0.000009155753, 82.175132436025], [ 1.911462755699, 3.822898790476, 82.175132436025], [ 1.911462755699, 1.91145397311 , 83.526728028185], [ 1.911462755699, 5.734343607833, 83.526728028185], [ 0.000017938338, 1.91145397311 , 84.878323620455], [ 0.000017938338, 5.734343607833, 84.878323620455], [ 0.000017938338, 0.000009155753, 86.229919212615], [ 0.000017938338, 3.822898790476, 86.229919212615], [ 1.911462755699, 0.000009155753, 87.581514804865], [ 1.911462755699, 3.822898790476, 87.581514804865], [ 1.911462755699, 1.91145397311 , 88.933110397025], [ 1.911462755699, 5.734343607833, 88.933110397025], [ 0.000017938338, 1.91145397311 , 90.284705989295], [ 0.000017938338, 5.734343607833, 90.284705989295], [ 0.000017938338, 0.000009155753, 91.636301581455], [ 0.000017938338, 3.822898790476, 91.636301581455], [ 1.911462755699, 0.000009155753, 92.987897173725], [ 1.911462755699, 3.822898790476, 92.987897173725], [ 1.911462755699, 1.91145397311 , 94.339492765885], [ 1.911462755699, 5.734343607833, 94.339492765885], [ 0.000017938338, 1.91145397311 , 95.691088358155], [ 0.000017938338, 5.734343607833, 95.691088358155], [ 0.000017938338, 0.000009155753, 97.042683950315], [ 0.000017938338, 3.822898790476, 97.042683950315], [ 1.911462755699, 0.000009155753, 98.394279542565], [ 1.911462755699, 3.822898790476, 98.394279542565], [ 1.911462755699, 1.91145397311 , 99.745875134725], [ 1.911462755699, 5.734343607833, 99.745875134725], [ 0.000017938338, 1.91145397311 , 101.097470726995], [ 0.000017938338, 5.734343607833, 101.097470726995], [ 0.000017938338, 0.000009155753, 102.449066319155], [ 0.000017938338, 3.822898790476, 102.449066319155], [ 1.911462755699, 0.000009155753, 103.800661911425], [ 1.911462755699, 3.822898790476, 103.800661911425], [ 1.911462755699, 1.91145397311 , 105.152257503585], [ 1.911462755699, 5.734343607833, 105.152257503585], [ 0.000017938338, 1.91145397311 , 106.503853095855], [ 0.000017938338, 5.734343607833, 106.503853095855], [ 0.000017938338, 0.000009155753, 107.855448688015], [ 0.000017938338, 3.822898790476, 107.855448688015], [ 1.911462755699, 0.000009155753, 109.207044280265], [ 1.911462755699, 3.822898790476, 109.207044280265], [ 1.911462755699, 1.91145397311 , 110.558639872425], [ 1.911462755699, 5.734343607833, 110.558639872425], [ 0.000017938338, 1.91145397311 , 111.910235464695], [ 0.000017938338, 5.734343607833, 111.910235464695], [ 0.000017938338, 0.000009155753, 113.261831056855], [ 0.000017938338, 3.822898790476, 113.261831056855], [ 1.911462755699, 0.000009155753, 114.613426649125], [ 1.911462755699, 3.822898790476, 114.613426649125], [ 1.911462755699, 1.91145397311 , 115.965022241285], [ 1.911462755699, 5.734343607833, 115.965022241285], [ 0.000017938338, 1.91145397311 , 117.316617833555], [ 0.000017938338, 5.734343607833, 117.316617833555], [ 0.000017938338, 0.000009155753, 118.668213425715], [ 0.000017938338, 3.822898790476, 118.668213425715], [ 1.911462755699, 0.000009155753, 120.019809017965], [ 1.911462755699, 3.822898790476, 120.019809017965], [ 1.911462755699, 1.91145397311 , 121.371404610125], [ 1.911462755699, 5.734343607833, 121.371404610125], [ 0.000017938338, 1.91145397311 , 122.723000202395], [ 0.000017938338, 5.734343607833, 122.723000202395], [ 0.000017938338, 0.000009155753, 124.074595794555], [ 0.000017938338, 3.822898790476, 124.074595794555], [ 1.911462755699, 0.000009155753, 125.426191386825], [ 1.911462755699, 3.822898790476, 125.426191386825], [ 1.911462755699, 1.91145397311 , 126.777786978985], [ 1.911462755699, 5.734343607833, 126.777786978985], [ 0.000017938338, 1.91145397311 , 128.129382571255], [ 0.000017938338, 5.734343607833, 128.129382571255], [ 0.000017938338, 0.000009155753, 129.480978163415], [ 0.000017938338, 3.822898790476, 129.480978163415], [ 1.911462755699, 0.000009155753, 130.832573755665], [ 1.911462755699, 3.822898790476, 130.832573755665], [ 1.911462755699, 1.91145397311 , 132.184169347825], [ 1.911462755699, 5.734343607833, 132.184169347825], [ 0.000017938338, 1.91145397311 , 133.535764940095], [ 0.000017938338, 5.734343607833, 133.535764940095], [ 0.000017938338, 0.000009155753, 134.887360532255], [ 0.000017938338, 3.822898790476, 134.887360532255], [ 1.911462755699, 0.000009155753, 136.238956124525], [ 1.911462755699, 3.822898790476, 136.238956124525], [ 1.911462755699, 1.91145397311 , 137.590551716685], [ 1.911462755699, 5.734343607833, 137.590551716685], [ 0.000017938338, 1.91145397311 , 138.942147308955], [ 0.000017938338, 5.734343607833, 138.942147308955], [ 0.000017938338, 0.000009155753, 140.293742901115], [ 0.000017938338, 3.822898790476, 140.293742901115], [ 1.911462755699, 0.000009155753, 141.645338493365], [ 1.911462755699, 3.822898790476, 141.645338493365], [ 1.911462755699, 1.91145397311 , 142.996934085525], [ 1.911462755699, 5.734343607833, 142.996934085525], [ 0.000017938338, 1.91145397311 , 144.348529677795], [ 0.000017938338, 5.734343607833, 144.348529677795], [ 0.000017938338, 0.000009155753, 145.700125269955], [ 0.000017938338, 3.822898790476, 145.700125269955], [ 1.911462755699, 0.000009155753, 147.051720862225], [ 1.911462755699, 3.822898790476, 147.051720862225], [ 1.911462755699, 1.91145397311 , 148.403316454385], [ 1.911462755699, 5.734343607833, 148.403316454385]]*Angstrom # Set up configuration central_region = BulkConfiguration( bravais_lattice=central_region_lattice, elements=central_region_elements, cartesian_coordinates=central_region_coordinates ) # Add tags central_region.addTags('Selection 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, 28, 29, 30, 31]) central_region.addTags('Selection 1', [ 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227]) central_region.addTags('doping_0', [ 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227]) # Add external potential external_potential = AtomicCompensationCharge([ ('doping_0', 0.000197528774985) ]) central_region.setExternalPotential(external_potential) device_configuration = DeviceConfiguration( central_region, [left_electrode, right_electrode] )