Theoretical investigations of structural, electronic, optical and elastic properties of wurtzite ZnO1−xSex ternary alloys using first principle method

Djalab Y., Moussa R., Maache M., Rouf S. A., Abdiche A., Khenata R., ...More

Journal of Materials Research, vol.38, no.3, pp.799-813, 2023 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 38 Issue: 3
  • Publication Date: 2023
  • Doi Number: 10.1557/s43578-022-00864-z
  • Journal Name: Journal of Materials Research
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, ABI/INFORM, Aerospace Database, Applied Science & Technology Source, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Page Numbers: pp.799-813
  • Keywords: Wien2k, DFT, ZnO, ZnSe, ZnOSe, Semiconductor
  • Van Yüzüncü Yıl University Affiliated: Yes


© 2022, The Author(s), under exclusive licence to The Materials Research Society.We have explored the structural, electronic, optical, and elastic properties of ZnO1−xSex (x = 0, 0.25, 0.50, 0.75 and 1) ternary alloys with wurtzite structure (WZ). We have used the full potential linearized augmented plane wave method in the framework of density functional theory. The lattice parameters, bulk modulus, and first pressure derivative are determined in the WZ phase using the equation of state of Birch–Murnaghan. The variations of structural parameters versus the concentration x deviate slightly from Vegard's law. The electronic properties including bandgap energy, are studied for ternary alloys with their binary constituents, and the studied materials fall in the domain of direct bandgap semiconductors. Moreover, the optical properties like dielectric function, refractive index, reflectivity and absorption coefficient are examined. The findings of this works could be worthful for the development and preparation of these materials for wide-range of optoelectronic applications. Graphical abstract: [Figure not available: see fulltext.]