First-Principles Calculations of the Structural, Electronic and Optical Properties of Yttrium-Doped SnO2-Reference-Cited by-同舟云学术

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

Published:2021-12-01 Issue:1 Volume:63 Page:40-56
ISSN:2784-1057
Container-title:Annals of West University of Timisoara - Physics
language:en
Short-container-title:

Author:

Beloufa Nabil¹,Chechab Youcef¹,Louhibi-Fasla Souad¹,Chahed Abbes²,Bekheira Samir³,Rekab-Djabri Hamza¹⁴,Daoud Salah⁵

Affiliation:

1. Laboratory of Micro and Nanophysics (LaMiN) , National Polytechnic School Oran , ENPO-MA, BP 1523, El M’Naouer, 31000 , Oran , Algeria .

2. Condensed Matter and Sustainable Development Laboratory (LMCDD) , University of Sidi Bel-Abbes , Sidi Bel-Abbes 22000 , Algeria

3. Laboratory of Materials (LabMat) , National Polytechnic School Oran , ENPO-MA, BP 1523, El M’Naouer, 31000 , Oran , Algeria .

4. Faculty of Nature and Life Sciences and Earth Sciences , Akli Mohand-Oulhadj University , 10000 , Bouira , Algeria

5. Laboratory of Materials and Electronic Systems , Mohamed El Bachir El Ibrahimi University of Bordj Bou Arreridj , Bordj Bou Arreridj, 34000 , Algeria

Abstract

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.

Publisher

Walter de Gruyter GmbH

Link

https://www.sciendo.com/pdf/10.2478/awutp-2021-0004

Reference65 articles.

1. [1] Q.-B. Ma, Z.-Z. Ye, H.-P. He, L.-P. Zhu, J.-Y. Huang, Y.-Z. Zhang, B.-H. Zhao, Scripta Mater. 58 (2008) 21

2. [2] W. Daranfed, N. Guermat, I. Bouchama, K. Mirouh, S. Dilmi, M. A. Saeed, J. Nano- Electron. Phys. 11 (06) (2019) 6001

3. [3] B. Straumal, B. Baretzky, A. Mazilkin, S. Protasova, A. Myatiev, P. Straumal, J. Eur. Ceram. Soc. 29 (2009) 196310.1016/j.jeurceramsoc.2009.01.005

4. [4] S. Ramanathan (Ed.), Thin Film Metal-Oxides: Fundamentals and Applications in Electronics and Energy, Springer, New York, (2010)

5. [5] K.H. Tam, A.B. Djurišić, C.M.N. Chan, Y.Y. Xi, C.W. Tse, Y.H. Leung, D.W.T. Au, Thin Solid Films 516 (2008) 616710.1016/j.tsf.2007.11.081

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