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Electronic, optical and thermodynamic characteristics of Bi12SiO20 sillenite: First principle calculations
Date
2021-07-01
Author
Işık, Mehmet
Sürücü, Gökhan
Gencer, Ayşenur
Hasanlı, Nızamı
Metadata
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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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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.