Computational study of band gap and structural effect of doped BiVO₄

Abstract

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.