| Issue |
E3S Web of Conf.
Volume 525, 2024
IV International Conference on Geotechnology, Mining and Rational Use of Natural Resources (GEOTECH-2024)
|
|
|---|---|---|
| Article Number | 03017 | |
| Number of page(s) | 5 | |
| Section | Energy Saving and Energy Efficiency of Mining Enterprises, Other Industries and Transport Infrastructure | |
| DOI | https://doi.org/10.1051/e3sconf/202452503017 | |
| Published online | 20 May 2024 | |
Computational study of band gap and structural effect of doped BiVO4
1 Uzbekistan-Japan Innovation Center of Youth, Tashkent 100195, Uzbekistan
2 University of Tsukuba, Tsukuba 305-8573, Ibaraki, Japan
3 National University of Uzbekistan named after Mirzo Ulugbek, Tashkent 100174, Uzbekistan
4 Institute of Ion-Plasma and Laser Technologies, Tashkent 100125, Uzbekistan
5 Turin Polytechnic University in Tashkent, Tashkent 100195, Uzbekistan
* Corresponding author: schuckur@gmail.com
Density functional theory calculation using Quantum Espresso package was conducted to study band gap and structural effect of BiVO4 by doping elements like Zr, Mo and S, to substitute Bi, V and O. Band gap of BiVO4 has been reduced from 2.25 to 1.54 eV by ~8% S2- substitution with O2-. Distance between atoms V-O increased by changing to V-S, which effects vibration of the atoms in the structure. ~2% substitution Mo and Zr with Bi and V changed monoclinic BiVO4 to mix phase of tetragonal scheelite phase. It has been shown that XRD powder pattern of optimized structure can show (121) plane peak shifts by doping Mo or Zr in BiVO4 lattice.
© The Authors, published by EDP Sciences, 2024
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