{
  "id": "2304.11707",
  "version": "v1",
  "published": "2023-04-23T17:50:42.000Z",
  "updated": "2023-04-23T17:50:42.000Z",
  "title": "Tuning the thermal conductivity of silicon nanowires by surface passivation",
  "authors": [
    "Céline Ruscher",
    "Robinson Cortes-Huerto",
    "Robert Hannebauer",
    "Debashish Mukherji",
    "Alireza Nojeh",
    "A. Srikantha Phani"
  ],
  "categories": [
    "cond-mat.mes-hall",
    "cond-mat.mtrl-sci"
  ],
  "abstract": "We study thermal conductivity $\\kappa$ of surface passivated silicon nanowires (SiNWs) using large scale molecular dynamics simulations. Consistent with the experimental observations, we find that bare SiNWs become unstable, especially for small cross-section width $w$. We correlate this behavior with a large excess energy $\\Delta$ of the surface atoms with respect to bulk silicon and propose a practically relevant method that uses $\\Delta$ as a guiding tool to obtain stable SiNWs. The surface stabilization is achieved by the surface passivation of the silicon atoms with hydrogen or oxygen. As an added advantage, $\\kappa$ of a SiNW can be further tuned by changing the concentration $c$ of the passivated atoms. By analyzing the phonon band structures via spectral energy density (SED), we discuss separate contributions from the surface and the core to $\\kappa$ and show how passivation can help tune the stiffness of SiNWs.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2023-04-23T17:50:42.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "surface passivation",
      "large scale molecular dynamics simulations",
      "surface passivated silicon nanowires",
      "spectral energy density",
      "phonon band structures"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}