A DFT plus U look into experimentally synthesized monoclinic scheelite BiVO4

We present a combined experimental and Hubbard interaction corrected density functional theory (DFT+U) based study of monoclinic scheelite ( m s) bismuth vanadate BiVO4 (BVO). The m s-BVO samples were synthesized using the standard solid state reaction technique. The m s phase of the synthesized BVO samples has been confirmed from Rietveld analysis of the powder x-ray diffraction pattern and room temperature Raman spectroscopy. Both experimentally obtained crystal parameters and Raman peak positions were benchmarked against the DFT+U simulations. The variations in morphology and chemical concentrations due to different sintering temperatures and milling times were analyzed using field emission scanning electron microscopy and energy dispersive x-ray spectroscopy. The measured energy bandgap in the range of 2.38-2.58 eV from UV-Vis-NIR diffuse reflection spectroscopy was explained within the context of grain size variations in combination with bismuth and oxygen vacancies from DFT+U simulations.

Automated summary

The study investigated the structure and properties of monoclinic scheelite bismuth vanadate using a combination of experimental techniques and DFT+U simulations. Crystal parameters and Raman spectra were analyzed and compared with simulations. Additionally, the effects of sintering temperature and milling time on morphology and chemical composition were explored using electron microscopy and X-ray spectroscopy.