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
ABI
Аннотация
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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