<abstract xmlns="http://www.w3.org/1999/xhtml">

We use FP-LAPW method to study structural, electronic, and optical properties of the pure and Y-doped SnO2. The results show that by Y doping of SnO2 the band gaps are broadened, and still direct at Γ-point. For pure SnO2 material, the obtained values of the direct band gap are 0.607 eV for GGA-PBE and 2.524 eV for GGATB-mBJ, respectively. This later is in good agreement with the experimental data and other theoretical results. The Fermi level shifts into the valence band and exhibits p-type semiconductor character owing mainly from the orbital 4d-Y. Additionally, the calculated optical properties reveal that all concentrations are characterized by low reflectivity and absorption via wavelength λ (nm) in the visible light and near-infrared (NIR) ranges, which leads to a redshift in the optical transparency.
</abstract>

We use FP-LAPW method to study structural, electronic, and optical properties of the pure and Y-doped SnO2. The results show that by Y doping of SnO2 the band gaps are broadened, and still direct at Γ-point. For pure SnO2 material, the obtained values of the direct band gap are 0.607 eV for GGA-PBE and 2.524 eV for GGATB-mBJ, respectively. This later is in good agreement with the experimental data and other theoretical results. The Fermi level shifts into the valence band and exhibits p-type semiconductor character owing mainly from the orbital 4d-Y. Additionally, the calculated optical properties reveal that all concentrations are characterized by low reflectivity and absorption via wavelength λ (nm) in the visible light and near-infrared (NIR) ranges, which leads to a redshift in the optical transparency.

First-Principles Calculations of the Structural, Electronic and Optical Properties of Yttrium-Doped SnO2

Laboratory of Micro and Nanophysics (LaMiN)

Condensed Matter and Sustainable Development Laboratory (LMCDD)

Faculty of Nature and Life Sciences and Earth Sciences

Laboratory of Materials and Electronic Systems

Mohamed El Bachir El Ibrahimi University of Bordj Bou Arreridj

Annals of West University of Timisoara - Physics

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

First-Principles Calculations of the Structural, Electronic and Optical Properties of Yttrium-Doped SnO

We use FP-LAPW method to study structural, electronic, and optical properties of the pure and Y-doped SnO2. The results show that by Y doping of SnO2 the band...

First-Principles Calculations of the Structural, Electronic and Optical Properties of Yttrium-Doped SnO₂

Data publikacji: 22 gru 2021

Zakres stron: 40 - 56

Otrzymano: 26 kwi 2021

Przyjęty: 14 cze 2021

DOI: https://doi.org/10.2478/awutp-2021-0004

Słowa kluczowe
FP-LAPW, Y-doped SnO, Reflectivity, Absorption

© 2021 Nabil Beloufa et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

First-Principles Calculations of the Structural, Electronic and Optical Properties of Yttrium-Doped SnO2

Data publikacji: 22 gru 2021

Zakres stron: 40 - 56

Otrzymano: 26 kwi 2021

Przyjęty: 14 cze 2021

DOI: https://doi.org/10.2478/awutp-2021-0004

Słowa kluczoweFP-LAPW, Y-doped SnO, Reflectivity, Absorption

© 2021 Nabil Beloufa et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

First-Principles Calculations of the Structural, Electronic and Optical Properties of Yttrium-Doped SnO₂

Słowa kluczowe
FP-LAPW, Y-doped SnO, Reflectivity, Absorption