Computational study of band gap and structural effect of doped BiVO<sub>4</sub>
Shukur GofurovNational University of Uzbekistan named after Mirzo Ulugbek, Tashkent 100174, UzbekistanDilbar BozorovaInstitute of Ion-Plasma and Laser Technologies, Tashkent 100125, UzbekistanOksana IsmailovaNational University of Uzbekistan named after Mirzo Ulugbek, Tashkent 100174, UzbekistanZukhra C. KadirovaNational University of Uzbekistan named after Mirzo Ulugbek, Tashkent 100174, Uzbekistan
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Density functional theory calculation using Quantum Espresso package was conducted to study band gap and structural effect of BiVO 4 by doping elements like Zr, Mo and S, to substitute Bi, V and O. Band gap of BiVO 4 has been reduced from 2.25 to 1.54 eV by ~8% S 2- substitution with O 2- . 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 BiVO 4 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 BiVO 4 lattice.
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