Electronic, optical and thermodynamic characteristics of Bi12SiO20 sillenite: First principle calculations

Creative Commons License

Isik M., SÜRÜCÜ G., Gencer A., HASANLI N.

Materials Chemistry and Physics, vol.267, 2021 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 267
  • Publication Date: 2021
  • Doi Number: 10.1016/j.matchemphys.2021.124711
  • Title of Journal : Materials Chemistry and Physics
  • Keywords: Sillenites, Density-functional theory, Thermodynamics, Optical properties, Semiconductors, TOTAL-ENERGY CALCULATIONS, REAL-TIME HOLOGRAPHY, MOLECULAR-DYNAMICS, BI12MO20 M, CRYSTALS, GE, SI


© 2021 Elsevier B.V.Bi12XO20 (X: Si, Ge, Ti) ternary semiconducting compounds are known as sillenites and take a remarkable attention thanks to their attractive photorefractive properties. The present paper reports electronic, optical and thermodynamic characteristics of Bi12SiO20 by means of density functional theory (DFT) calculations. The crystalline structure of the compound was revealed as cubic with lattice constant of 10.135 Å. XRD pattern obtained from DFT calculations were compared with experimental data and there is a good consistency between them. The electronic band structure and density of state plots were presented in detail. The band gap energy of the compound was determined from electronic band structure and spectra of optical constants. The spectral dependencies of real and imaginary components of dielectric function, refractive index, extinction coefficient, absorption coefficient and loss function were plotted in the 0–12 eV spectral range. The revealed structural, electronic and optical characteristics were discussed taking into account the previously reported theoretical and experimental studies on the Bi12SiO20 sillenite.