International Journal of Material Science and Research

ISSN: 2638-1559

Collaboration

International Conference on Materials Science and Research
November 16-18, 2017 Dubai, UAE

Valence Band Distribution Studied by GGA and mBJ Approximation in a Comparison with AES and EELS Spectroscopy

K. Hamaida1*, M. Bouslam2, M.Ghaffour2, Z. Lounis2 and M.Harmel1

1University Center BELHADJ Bouchaïb, Algeria
2Laboratoire Materiaux (LABMAT) Ecole Nationale Polytechnique (ENP), Algeria

DOI: 10.18689/2638-1559.a1.002

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Information on electronic distribution of the valence band and deep levels on In2O3 is very necessary to predict its applications in technological fields. We adopt the computational simulation based on GGA (Generalized Gradient Approximation) and mBJ (modified Becke Johnson) approximations using the Wien2K program to obtain the electron distribution. The valence band involves the hybridization of the s and p states of the indium chemical species and the oxygen in the range 6eV to 0eV. The characteristics related to these states s and p are very discriminated from other characteristics located at low energies linked to the d states of indium in the range 13 eV to 11eV. The calculation results allow us to predict the interband transition. Moreover, the distribution of electrons around the cation (indium) and the anion (oxygen) allows us to determine the ionic character of the chemical bond in the compound In2o3. We confirm these results using AES (Auger Electron Spectroscopy) and EELS (Electron Energy Loss Spectroscopy) electronic spectroscopy characterization methods.

Keywords: GGA and mBJ approximations; In2O3; AES and EELS spectroscopy.

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