1. bookVolume 63 (2021): Issue 1 (December 2021)
Journal Details
License
Format
Journal
eISSN
2784-1057
First Published
15 Dec 2012
Publication timeframe
1 time per year
Languages
English
access type Open Access

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

Published Online: 22 Dec 2021
Volume & Issue: Volume 63 (2021) - Issue 1 (December 2021)
Page range: 40 - 56
Received: 26 Apr 2021
Accepted: 14 Jun 2021
Journal Details
License
Format
Journal
eISSN
2784-1057
First Published
15 Dec 2012
Publication timeframe
1 time per year
Languages
English
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.

Keywords

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