Annals of West University of Timisoara: Physics (Dec 2019)

Electronic and Thermoelectric Properties in Li-Based Half-Heusler Compounds: A First Principle Study

  • Benazouzi Y.,
  • Rozale H.,
  • Boukli Hacene M. A.,
  • Khethir M.,
  • Chahed A.,
  • Lucache D.

DOI
https://doi.org/10.2478/awutp-2019-0004
Journal volume & issue
Vol. 61, no. 1
pp. 44 – 55

Abstract

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In this paper, we performed a first principle study for new half-Heusler LiSrX(X= N, P, and As) working with WIEN2k code in the frame work of the density functional theory, and the Boltzmann theory. We estimated the exchange-correlation potential by the generalized gradient approximation (GGA). Energetically, the three compounds show a high stability in structure type2, we notice that the lattice constant increased while bulk modulus decreased in replacing the ions of size increasing. Based on our calculations, LiSrN, LiSrP, and LiSrAs compounds are mechanically stable, and show semiconductor nature with indirect band gaps of 1.21, 1.75 for LiSrN and LiSrAs, and direct band gap of 1.94 eV for LiSrP. The thermoelectric properties are calculated for LiSrX (X=N, P, and As) and they found a high power factor for the p-type doping concentration.

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