{
  "id": "2310.09029",
  "version": "v1",
  "published": "2023-10-13T11:42:07.000Z",
  "updated": "2023-10-13T11:42:07.000Z",
  "title": "Pushing the limits of ab-initio-NEGF transport using efficient dissipative Mode-Space algorithms for realistic simulations of low-dimensional semiconductors including their oxide interfaces",
  "authors": [
    "Aryan Afzalian",
    "Fabian Ducry"
  ],
  "journal": "2023 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD2023)",
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "We investigate the trade-offs between accuracy and efficiency for several flavors of the dissipative mode-space NEGF algorithm with the self-consistent Born approximation for DFT Hamiltonians. Using these models, we then demonstrate the dissipative self-consistent DFT-NEGF simulations of realistic 2D-material devices including their oxide interfaces with large slab dimensions (up to 1000 atoms) and up to several 100,000 atoms in the full device, pushing the limit of ab-initio transport.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2023-10-13T11:42:07.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "efficient dissipative mode-space algorithms",
      "oxide interfaces",
      "realistic simulations",
      "ab-initio-negf transport",
      "low-dimensional semiconductors"
    ],
    "tags": [
      "journal article"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}