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

Date

2021-07-01

Author

Işık, Mehmet
Sürücü, Gökhan
Gencer, Ayşenur
Hasanlı, Nızamı

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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.

Subject Keywords

Sillenites, Density-functional theory, Thermodynamics, Optical properties, Semiconductors

URI

https://hdl.handle.net/11511/90335

Journal

Materials Chemistry And Physics

DOI

https://doi.org/10.1016/j.matchemphys.2021.124711

Collections

Department of Physics, Article

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Citation Formats

M. Işık, G. Sürücü, A. Gencer, and N. Hasanlı, “Electronic, optical and thermodynamic characteristics of Bi12SiO20 sillenite: First principle calculations,” Materials Chemistry And Physics, pp. 124711–124719, 2021, Accessed: 00, 2021. [Online]. Available: https://hdl.handle.net/11511/90335.