A combined first principles and experimental approach to Bi2WO6

• Published in: RSC advances Vol. 13; no. 51; pp. 36130 - 36143
• Main Authors: Hossain, Quazi Shafayat, Sadiq Shahriyar Nishat, Sultana, Mohsina, Tasnim Ahmed Mahi, Shahran Ahmed, Khan, M N I, Das, H N, Muhammad Shahriar Bashar, Akhtar, Umme Sarmeen, Jahan, Sharmin, Chowdhury, Fariha, Khandker Saadat Hossain, Imran, Sazzad M S, Ahmed, Imtiaz
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 12.12.2023; The Royal Society of Chemistry
• Subjects: Bismuth compounds; Chemistry; Crystallography; Electron micrographs; Electronic structure; Field emission; First principles; Fourier transforms; Infrared spectroscopy; Optical properties; Parameters; Physical properties; Raman spectroscopy; Spectrum analysis; Tensors; Tungstates
• ISSN: 2046-2069
• DOI: 10.1039/d3ra06648g

Here we synthesized Bi2WO6 (BWO) using both solid-state reaction (SBWO) and hydrothermal (HBWO-U and HBWO-S) methods. The orthorhombic Pca21 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 Ud and Up corrected Perdew–Burke–Ernzerhof generalized gradient approximation GGA-PBE+Ud+Up with van der Waals (vdW) force in effect. The optimized (Ud, Up) values are further justified by tuning the Hartree–Fock (HF) exact-exchange mixing parameter αHF from 25% in Heyd–Scuseria–Ernzerhof (HSE06) to 20% in the PBE-HF20% functional. Moreover, no inconsistencies were seen in the GGA-PBE+Ud+Up+vdW simulated crystallographic parameters, and the elastic tensor, phonon, and linear optical properties. Overall, the computationally cheap GGA-PBE+Ud+Up with vdW force may have successfully probed the physical properties of BWO.