{"id":56011,"identifier":"JUELICH-DATA/8WA9I7","persistentUrl":"https://doi.org/10.26165/JUELICH-DATA/8WA9I7","protocol":"doi","authority":"10.26165","publisher":"Jülich DATA","publicationDate":"2026-07-30","storageIdentifier":"s3://10.26165/JUELICH-DATA/8WA9I7","datasetVersion":{"id":1279,"datasetId":56011,"datasetPersistentId":"doi:10.26165/JUELICH-DATA/8WA9I7","storageIdentifier":"s3://10.26165/JUELICH-DATA/8WA9I7","versionNumber":1,"versionMinorNumber":0,"versionState":"RELEASED","lastUpdateTime":"2026-07-30T13:56:15Z","releaseTime":"2026-07-30T13:56:15Z","createTime":"2026-07-28T13:48:48Z","license":"NONE","termsOfUse":"MIT License\r\n\r\nCopyright (c) 2026 Clemens J. Wittberg / Peter Grünberg Institut 7 for electronic materials Forschungszentrum Jülich \r\n\r\nPermission is hereby granted, free of charge, to any person obtaining a copy\r\nof this software and associated documentation files (the \"Software\"), to deal\r\nin the Software without restriction, including without limitation the rights\r\nto use, copy, modify, merge, publish, distribute, sublicense, and/or sell\r\ncopies of the Software, and to permit persons to whom the Software is\r\nfurnished to do so, subject to the following conditions:\r\n\r\nThe above copyright notice and this permission notice shall be included in all\r\ncopies or substantial portions of the Software.\r\n\r\nTHE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\r\nIMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\r\nFITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\r\nAUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\r\nLIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\r\nOUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\r\nSOFTWARE.","fileAccessRequest":false,"metadataBlocks":{"citation":{"displayName":"Citation Metadata","fields":[{"typeName":"title","multiple":false,"typeClass":"primitive","value":"Code repository for band alignment calculations"},{"typeName":"alternativeURL","multiple":false,"typeClass":"primitive","value":"https://iffgit.fz-juelich.de/pgi-7/band-alignment-calculations"},{"typeName":"author","multiple":true,"typeClass":"compound","value":[{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Wittberg, Clemens"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"PGI-7, Forschungszentrum Jülich GmbH"}}]},{"typeName":"datasetContact","multiple":true,"typeClass":"compound","value":[{"datasetContactName":{"typeName":"datasetContactName","multiple":false,"typeClass":"primitive","value":"Wittberg, Clemens"},"datasetContactAffiliation":{"typeName":"datasetContactAffiliation","multiple":false,"typeClass":"primitive","value":"PGI-7, Forschungszentrum Jülich GmbH"},"datasetContactEmail":{"typeName":"datasetContactEmail","multiple":false,"typeClass":"primitive","value":"c.wittberg@fz-juelich.de"}},{"datasetContactName":{"typeName":"datasetContactName","multiple":false,"typeClass":"primitive","value":"Deckers, Malte"},"datasetContactAffiliation":{"typeName":"datasetContactAffiliation","multiple":false,"typeClass":"primitive","value":"PGI-7, Forschungszentrum Jülich GmbH"},"datasetContactEmail":{"typeName":"datasetContactEmail","multiple":false,"typeClass":"primitive","value":"m.deckers@fz-juelich.de"}},{"datasetContactName":{"typeName":"datasetContactName","multiple":false,"typeClass":"primitive","value":"Dittmann, Regina"},"datasetContactAffiliation":{"typeName":"datasetContactAffiliation","multiple":false,"typeClass":"primitive","value":"PGI-7, Forschungszentrum Jülich GmbH"},"datasetContactEmail":{"typeName":"datasetContactEmail","multiple":false,"typeClass":"primitive","value":"r.dittmann@fz-juelich.de"}}]},{"typeName":"dsDescription","multiple":true,"typeClass":"compound","value":[{"dsDescriptionValue":{"typeName":"dsDescriptionValue","multiple":false,"typeClass":"primitive","value":"The corresponding git repository can be found at: https://iffgit.fz-juelich.de/pgi-7/band-alignment-calculations                                                   \r\n\r\nThis repository contains the numerical model used to calculate the equilibrium and bias-dependent electrostatic potential, electric field, charge density, and conduction/valence band profiles across arbitrarily complex, multi-layer (metal–insulator–semiconductor) heterostructures. The model self-consistently solves the Poisson equation as a two-point boundary value problem (BVP), including:\r\n\r\nPosition-dependent doping/trap concentrations, permittivities, effective masses, and electron affinities across an arbitrary number of layers.\r\n\r\nA Gaussian-distributed trap density of states (DOS) per material, with configurable mean depth, standard deviation, and relative weight for multiple trap species.\r\n\r\nFermi–Dirac occupation statistics (with spin degeneracy for donor-like traps) for both trapped charge and free carriers in the conduction band (parabolic band approximation).\r\n\r\nExternally applied bias, including additional voltage-drop terms to capture non-ideal voltage division across the stack (e.g., due to interface dipoles or series resistances).\r\n\r\nThe output of the model is the spatial profile of the conduction and valence band edges, which can be used to interpret band alignment, barrier formation, and accumulation/depletion behavior at oxide interfaces relevant to resistive-switching (memristive) devices."},"dsDescriptionDate":{"typeName":"dsDescriptionDate","multiple":false,"typeClass":"primitive","value":"2026-07-28"}}]},{"typeName":"subject","multiple":true,"typeClass":"controlledVocabulary","value":["Engineering","Mathematical Sciences","Physics"]},{"typeName":"keyword","multiple":true,"typeClass":"compound","value":[{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"Band-alignment"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"ReRAM"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"Memristive Device"}}]},{"typeName":"language","multiple":true,"typeClass":"controlledVocabulary","value":["English"]},{"typeName":"grantNumber","multiple":true,"typeClass":"compound","value":[{"grantNumberAgency":{"typeName":"grantNumberAgency","multiple":false,"typeClass":"primitive","value":"Deutsche Forschungsgemeinschaft"},"grantNumberValue":{"typeName":"grantNumberValue","multiple":false,"typeClass":"primitive","value":"528378584"}},{"grantNumberAgency":{"typeName":"grantNumberAgency","multiple":false,"typeClass":"primitive","value":"Federal Ministry of Research Technology and Space"},"grantNumberValue":{"typeName":"grantNumberValue","multiple":false,"typeClass":"primitive","value":"16ME0398K"}},{"grantNumberAgency":{"typeName":"grantNumberAgency","multiple":false,"typeClass":"primitive","value":"Federal Ministry of Research Technology and Space"},"grantNumberValue":{"typeName":"grantNumberValue","multiple":false,"typeClass":"primitive","value":"03ZU1106AB"}},{"grantNumberAgency":{"typeName":"grantNumberAgency","multiple":false,"typeClass":"primitive","value":"Federal Ministry of Research Technology and Space"},"grantNumberValue":{"typeName":"grantNumberValue","multiple":false,"typeClass":"primitive","value":"03ZU1106AA"}},{"grantNumberAgency":{"typeName":"grantNumberAgency","multiple":false,"typeClass":"primitive","value":"Federal Ministry of Research Technology and Space"},"grantNumberValue":{"typeName":"grantNumberValue","multiple":false,"typeClass":"primitive","value":"16ES1133K"}}]},{"typeName":"depositor","multiple":false,"typeClass":"primitive","value":"Wittberg, Clemens"},{"typeName":"dateOfDeposit","multiple":false,"typeClass":"primitive","value":"2026-07-28"},{"typeName":"kindOfData","multiple":true,"typeClass":"primitive","value":["source code"]}]},"fzj":{"displayName":"FZJ Metadata","fields":[{"typeName":"institute","multiple":true,"typeClass":"controlledVocabulary","value":["PGI-7"]},{"typeName":"pof4","multiple":true,"typeClass":"controlledVocabulary","value":["Memristive Materials and Devices (POF4-5233)"]}]}},"files":[{"label":"complete_model_band_alignment_IGZO.ipynb","restricted":false,"directoryLabel":"band-alignment-calculations/IGZO","version":1,"datasetVersionId":1279,"dataFile":{"id":56087,"persistentId":"","pidURL":"","filename":"complete_model_band_alignment_IGZO.ipynb","contentType":"application/x-ipynb+json","filesize":132518,"storageIdentifier":"s3://juelich_data:19fb33a581a-a68e2dc0245a","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"c0d38350409ec8b01906a98406df9ee4e73b08d34a51152e15ef2aaf38185437"},"creationDate":"2026-07-30"}},{"label":"complete_model_band_alignment_IGZO.py","restricted":false,"directoryLabel":"band-alignment-calculations/IGZO","version":1,"datasetVersionId":1279,"dataFile":{"id":56092,"persistentId":"","pidURL":"","filename":"complete_model_band_alignment_IGZO.py","contentType":"text/x-python","filesize":53777,"storageIdentifier":"s3://juelich_data:19fb33a5827-3e3aee6ef68a","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"3ac238c90df7e394dfee0a2c5bc23bc1a21794160971c3b0655f39e0d385954e"},"creationDate":"2026-07-30"}},{"label":"complete_model_band_alignment_PCMO.ipynb","restricted":false,"directoryLabel":"band-alignment-calculations/PCMO","version":1,"datasetVersionId":1279,"dataFile":{"id":56085,"persistentId":"","pidURL":"","filename":"complete_model_band_alignment_PCMO.ipynb","contentType":"application/x-ipynb+json","filesize":173739,"storageIdentifier":"s3://juelich_data:19fb33a5855-ef0ecfc23e96","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"63ad399b563e1d499c01aca8df2d834ae47ce3d69e3646d16f80cf2f51e64a30"},"creationDate":"2026-07-30"}},{"label":"complete_model_band_alignment_PCMO.py","restricted":false,"directoryLabel":"band-alignment-calculations/PCMO","version":1,"datasetVersionId":1279,"dataFile":{"id":56089,"persistentId":"","pidURL":"","filename":"complete_model_band_alignment_PCMO.py","contentType":"text/x-python","filesize":43498,"storageIdentifier":"s3://juelich_data:19fb33a5864-6650d8387325","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"77a3886a97576672430047e81d842f77d85082aac2631f00d787b4f90f8e2f8a"},"creationDate":"2026-07-30"}},{"label":"DoS_data_Abrishami22_Crystals12_1728.zip","restricted":false,"directoryLabel":"band-alignment-calculations/PCMO","version":1,"datasetVersionId":1279,"dataFile":{"id":56091,"persistentId":"","pidURL":"","filename":"DoS_data_Abrishami22_Crystals12_1728.zip","contentType":"application/zip","filesize":127181,"storageIdentifier":"s3://juelich_data:19fb33a5836-292aa9dacb9c","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"b4dcdfe7e39d001ad66760964b5fee6dd89b8e6736bfbd72f398f31c11393908"},"creationDate":"2026-07-30"}},{"label":"LICENSE","restricted":false,"directoryLabel":"band-alignment-calculations","version":1,"datasetVersionId":1279,"dataFile":{"id":56090,"persistentId":"","pidURL":"","filename":"LICENSE","contentType":"text/plain; charset=UTF-8","filesize":1176,"storageIdentifier":"s3://juelich_data:19fb33a57ff-32e9b151f0bd","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"3ad9b1d018af2b6207d4b8bbe8035acfc7a2b28dd507310be9aeb47fca848c2c"},"creationDate":"2026-07-30"}},{"label":"README_IGZO.md","restricted":false,"directoryLabel":"band-alignment-calculations/IGZO","version":1,"datasetVersionId":1279,"dataFile":{"id":56086,"persistentId":"","pidURL":"","filename":"README_IGZO.md","contentType":"text/markdown","filesize":7966,"storageIdentifier":"s3://juelich_data:19fb33a580c-c4b0ed3cce86","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"13b815e5ded7dd947cb023cbedfb455ff166f024c7808b4f3ae693d582a2722e"},"creationDate":"2026-07-30"}},{"label":"README_PCMO.md","restricted":false,"directoryLabel":"band-alignment-calculations/PCMO","version":1,"datasetVersionId":1279,"dataFile":{"id":56088,"persistentId":"","pidURL":"","filename":"README_PCMO.md","contentType":"text/markdown","filesize":10275,"storageIdentifier":"s3://juelich_data:19fb33a5847-090c94980f81","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"c1a8bbe3d3f545c4131058549fa0f98722564446f8b05274a72c5fd1e3fd3fdb"},"creationDate":"2026-07-30"}},{"label":"requirements.txt","restricted":false,"directoryLabel":"band-alignment-calculations","version":1,"datasetVersionId":1279,"dataFile":{"id":56093,"persistentId":"","pidURL":"","filename":"requirements.txt","contentType":"text/plain","filesize":64,"storageIdentifier":"s3://juelich_data:19fb33a5870-ef9e39906d9f","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"c142ecf6889a4728437c469ac020f703297c6aba536373728edf420f10043361"},"creationDate":"2026-07-30"}}],"citation":"Wittberg, Clemens, 2026, \"Code repository for band alignment calculations\", https://doi.org/10.26165/JUELICH-DATA/8WA9I7, Jülich DATA, V1"}}