Jump to main content
Jump to site search

Issue 68, 2015
Previous Article Next Article

Optical properties of ideal γ-Al2O3 and with oxygen point defects: an ab initio study

Author affiliations

Abstract

The optical properties of pure γ-Al2O3 and in the presence of oxygen point defects are investigated by the density functional theory approach using the PBE-GGA and TB-mBJ-GGA schemes. The optical properties of the modeled imperfect crystal show closer agreement with the experimental results than the ideal crystal. The defects produce extra sharp bands and sub-bands, in the bandgap region. The TB-mBJ scheme provides better descriptions of the bandgaps and positions of the sub-bands compared to the experiments than the PBE-GGA scheme. The imaginary part of the dielectric function reveals that the sub-bands produced by the oxygen point defects act as trapping centers. The real part of the dielectric function and the index of refraction are also strongly affected by these defects and increase at 0 eV, decrease at 5 eV and remain constant at 80 eV with the defects. The intensities of the optical spectra are calculated by PBE-GGA to be higher than those of TB-mBJ. The higher intensities are mainly ascribed to the matrix elements of the linear momentum operator.

Graphical abstract: Optical properties of ideal γ-Al2O3 and with oxygen point defects: an ab initio study

Back to tab navigation

Publication details

The article was received on 04 Apr 2015, accepted on 02 Jun 2015 and first published on 02 Jun 2015


Article type: Paper
DOI: 10.1039/C5RA06027C
Citation: RSC Adv., 2015,5, 55088-55099
  •   Request permissions

    Optical properties of ideal γ-Al2O3 and with oxygen point defects: an ab initio study

    H. Papi, S. Jalali-Asadabadi, A. Nourmohammadi, I. Ahmad, J. Nematollahi and M. Yazdanmehr, RSC Adv., 2015, 5, 55088
    DOI: 10.1039/C5RA06027C

Search articles by author

Spotlight

Advertisements