A combined first principles and experimental approach to BiWO

• Published in: RSC advances 2023-12, Vol.13 (51), p.3613-36143
• Main Authors: Hossain, Quazi Shafayat, Nishat, Sadiq Shahriyar, Sultana, Mohsina, Mahi, Tasnim Ahmed, Ahmed, Shahran, Khan, M. N. I, Das, H. N, Bashar, Muhammad Shahriar, Akhtar, Umme Sarmeen, Jahan, Sharmin, Chowdhury, Fariha, Hossain, Khandker Saadat, Imran, Sazzad M. S, Ahmed, Imtiaz
• Format: Article
• ISSN: 2046-2069
• DOI: 10.1039/d3ra06648g

Here we synthesized Bi 2 WO 6 (BWO) using both solid-state reaction (SBWO) and hydrothermal (HBWO-U and HBWO-S) methods. The orthorhombic Pca 2 1 phase purity in all samples is confirmed from Rietveld refinement of X-ray diffraction data, Raman spectroscopy, and Fourier transform infrared spectroscopy. The HBWO-U and HBWO-S morphology revealed rectangular, spherical, and rod-like features with an average particle size of 55 nm in field emission scanning electron micrographs. A high-resolution transmission electron micrograph showed spherical-shaped particles in the HBWO-U sample with an average diameter of ∼10 nm. The diffuse reflectance-derived indirect electronic band gaps lie within the 2.79-3.23 eV range. The BWO electronic structure is successfully modeled by Hubbard interaction U d and U p corrected Perdew-Burke-Ernzerhof generalized gradient approximation GGA-PBE+ U d + U p with van der Waals (vdW) force in effect. The optimized ( U d , U p ) values are further justified by tuning the Hartree-Fock (HF) exact-exchange mixing parameter α HF from 25% in Heyd-Scuseria-Ernzerhof (HSE06) to 20% in the PBE-HF20% functional. Moreover, no inconsistencies were seen in the GGA-PBE+ U d + U p +vdW simulated crystallographic parameters, and the elastic tensor, phonon, and linear optical properties. Overall, the computationally cheap GGA-PBE+ U d + U p with vdW force may have successfully probed the physical properties of BWO. The computationally cheap DFT functional GGA-PBE+ U d + U p with van der Waals force in effect has successfully probed the physical properties of experimentally synthesized Bi 2 WO 6 .