{
  "id": "2408.03786",
  "version": "v1",
  "published": "2024-08-07T14:11:41.000Z",
  "updated": "2024-08-07T14:11:41.000Z",
  "title": "Understanding the transport behaviour of PbSe: A combined experimental and computational study",
  "authors": [
    "Isha Sihmar",
    "Abhishek Pandey",
    "Neeru Chaudhary",
    "Sudhir K. Pandey",
    "Navdeep Goyal"
  ],
  "categories": [
    "cond-mat.mtrl-sci"
  ],
  "abstract": "Lead chalcogenides are the promising thermoelectric (TE) materials having narrow band gap. The present work investigates the TE behaviour of PbSe in the temperature range 300-500 K. The transport properties of the sample have been studied using the Abinit and BoltzTrap code. The experimentally observed value of \\textit{S} at 300 and 500 K is found to be $\\sim$ 198 and 266 $\\mu$V K$^{-1}$, respectively. The rate of increase in \\emph{S} from 300 to 460 (460 to 500) K is found to be $\\sim$ 0.4 (0.09). The temperature dependent electrical conductivity \\textit{($\\sigma$)} shows the increasing trend, with values of $\\sim $ 0.35 $\\times $ 10$^{3}$ and $\\sim$ 0.58 $\\times$ 10$^{3}$ $\\Omega$$^{-1}$ m$^{-1}$ at 300 and 500 K, respectively. Further, the value of thermal conductivity \\textit{($\\kappa$)} at 300 (500) K is found to be 0.74 (1.07) W m$^{-1}$ K$^{-1}$. The value of \\textit{$\\kappa$} is found to be increasing upto 460 K and then starts decreasing. The dispersion plot indicates that PbSe is a direct band gap semiconductor with band gap value of 0.16 (0.27) eV considering spin-orbit coupling (without SOC). The partial density of states (PDOS) plot shows that Pb 6p and Se 4p states have a major contribution in the transport properties. The observed and calculated values of \\textit{S} gives a good match for SOC case. The calculated \\textit{$\\sigma$} and electronic part of thermal conductivity (\\textit{$\\kappa{_e}$}) gives good match with the experimental data. The maximum power factor (PF) value of $\\sim$ 4.3 $\\times$ 10$^{-5}$ W/mK$^{2}$ is observed at 500 K. This work helps in understanding the TE behaviour of PbSe through a novel and insightful alliance of experimental measurements and DFT approach.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2024-08-07T14:11:41.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "computational study",
      "transport behaviour",
      "experimental",
      "te behaviour",
      "temperature dependent electrical conductivity"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}