Structural, elastic, electronic and thermoelectric properties of XPN2 (X = Li, Na): First-principles study

Ghellab T., Baaziz H., Charifi Z., Bouferrache K., Ugur Ş., UĞUR G., ...More

INTERNATIONAL JOURNAL OF MODERN PHYSICS B, vol.33, no.21, 2019 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 33 Issue: 21
  • Publication Date: 2019
  • Doi Number: 10.1142/s0217979219502345
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Keywords: First-principles calculations, elastic constants, electronic band structures, chalcopyrite, semiconductors, thermoelectric, DENSITY-FUNCTIONAL THEORY, THERMAL-PROPERTIES, OPTICAL-PROPERTIES, CRYSTAL-STRUCTURE, EXCHANGE, SOLIDS, LIPN2
  • Gazi University Affiliated: Yes


Based on the density functional theory (DFT) implemented by the wien2k code which uses the full potential linearized augmented plane wave plus local orbitals (APW + lo) method, we have been able to study different physical properties of XPN2 (X = Li, Na) chalcopyrite such as structural, electronic, elastic and thermoelectric properties. According to our calculations, we have found that our structural and electronic parameters, such as the lattice parameter, energy bandgap, the tetragonal ratio, the displacement of the anions, are in very good agreement with the previous experimental and theoretical results. Based on the Voigt-Reuss-Hill approximations, we were able to compute the elastic constants: the compressibility, Young's and the shear's moduli, the average velocity of the elastic waves, the Debye temperature and the Poisson's coefficient of the chalcopyrite LiPN2 and NaPN2. The elastic anisotropy is estimated and further illustrated by the three-dimensional (3D) direction of Young's and Bulk's moduli. Finally, using the semi-classical Boltzmann theory implemented in the BolzTraP code, we calculated the transport properties such as the Seebeck coefficient, the thermal electrical conductivity and the figure of merit of these materials.