Electronic, optical and thermodynamic characteristics of Bi12SiO20 sillenite: First principle calculations
Yükleniyor...
Dosyalar
Tarih
2021
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
WOS:000662834500004
Anahtar Kelimeler
Sillenites, Density-Functional Theory, Thermodynamics, Optical Properties, Semiconductors
Kaynak
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
267
Sayı
Künye
Işıkk, M., Sürücü, G., Gencer, A., & Gasanly, N. M. (2021). Electronic, optical and thermodynamic characteristics of Bi12SiO20 sillenite: First principle calculations. Materials Chemistry and Physics, 267 doi:10.1016/j.matchemphys.2021.124711
