Exploring electronic, structural, optical, and elastic properties of MgX2O6 (x = Ta, Nb) compounds for photovoltaic and optoelectronic applications: first study effort

Aycibin M., Çelebi M., Erzen M., Akkuş H.

Indian Journal of Physics, vol.98, no.10, pp.3571-3582, 2024 (SCI-Expanded, Scopus) identifier

  • Publication Type: Article / Article
  • Volume: 98 Issue: 10
  • Publication Date: 2024
  • Doi Number: 10.1007/s12648-024-03147-x
  • Journal Name: Indian Journal of Physics
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, INSPEC, zbMATH
  • Page Numbers: pp.3571-3582
  • Keywords: AB2O6, Density functional theory, Direct transition, Elastic properties, Optical anisotropy
  • Van Yüzüncü Yıl University Affiliated: Yes

Abstract

In this study, the structural, optical, and elastic properties of tetragonal MgTa2O6 and orthorhombic MgNb2O6 were determined using the Wien2k and ABINIT computational programs with the aid of density functional theory. The results imply that both compounds are classified as wide band gap semiconductor with 4.143 eV (for MgTa2O6) and 3.653 eV (for MgNb2O6) with PBEsol-GGA + TB-mBJ approximation. The findings of bulk modulus, shear modulus, Young modulus, Poisson’s ratio, and anisotropy factors were determined and discussed in detail. The ductile behavior and the mechanism of structural stability were also explained.