Electronic, optical and thermodynamic characteristics of Bi12SiO20 sillenite: First principle calculations
| Autor: | Nizami Gasanly, Gokhan Surucu, Aysenur Gencer, Mehmet Işik |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Condensed matter physics Band gap 02 engineering and technology Photorefractive effect 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Spectral line 0104 chemical sciences Lattice constant Density of states First principle General Materials Science Density functional theory 0210 nano-technology Electronic band structure |
| Popis: | 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 A. 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. |
| Databáze: | OpenAIRE |
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