BiVO3: A Bi-based material with promising uv-visible light absorption properties

Spin polarized density functional theory calculations on a predicted BiVO3 crystal structure is presented. An orthorhombic phase with space group Pnma is observed to be highly stable compared to the aristotype cubic structure. An optical band gap of 1.92 eV and a strong optical absorption at 2.25 eV—which lie in the visible region of the solar spectra—are estimated at the coupled-perturbed hybrid density-functional theory level. In addition, the band-structure analysis somewhat shows dispersion at the valence and conduction bands, and the binding energy of the excitons is calculated to be quite low, which can be possibly dissociated at room temperature. BiVO3 is, therefore, expected to be a promising candidate worth being investigated for visible light driven photocatalytic applications. Simulated infrared and Raman spectra are reported, which could represent a guideline for future experiments, along with a full characterization of structural, electronic, and dynamic properties.