A combined first principles and experimental approach to Bi<sub>2</sub>WO<sub>6</sub>

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

doi:10.1039/d3ra06648g

Cited by 4 publications

(1 citation statement)

References 91 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The elastic tensors were simulated for the GGA-PBE and GGA-PBEsol functionals. For all BS simulations based on hybrid functionals, the use of WANNIER90 tool kept the computation tractable. ,− The linear optical properties were estimated from the complex dielectric constant using GGA-PBE, GGA-PBEsol, GGA-PBE+SOC, HSE06, PBE-HF10%, and PBE-HF7%+SOC. ,,− …”

Section: Methodsmentioning

confidence: 99%

Comprehensive First-Principles Modeling of Experimentally Synthesized BiPO₄ Polymorphs

Haq,

Ehsan,

Nishat

et al. 2024

J. Phys. Chem. C

Self Cite

View full text Add to dashboard Cite

Here, we present a theoretical and experimental investigation of hexagonal P3 1 21 and monoclinic P2 1 /n bismuth phosphate BiPO 4 (BPO). The Hubbard U-corrected density functional theory (DFT+U) failed to tune the electronic band gap of BPO due to the negligible contribution of Bi 5d orbitals near the band edges of BPO. The Heyd− Scuseria−Ernzerhof (HSE06) hybrid functional with Hartree−Fock exact-exchange mixing α HF = 25% suffered from band gap overestimation. The inclusion of spin−orbit coupling (SOC) and α HF tuning in the screened hybrid functional modeled the optical absorption and band gap in diffuse reflectance measurements. The experimentally measured indirect nature and magnitude of the band gap were validated from the SOC-incorporated tuned hybrid functional-based electronic band structure (BS) and density of states (DOS) simulations. The experimental Raman peaks were identified in reliable Raman tensor simulations. The simulated phonon BS and DOS from the finite difference supercell approach confirmed the dynamical stability and explained the infrared absorption of BPO, respectively. The mechanical stability was probed by an elastic tensor simulation with a sufficiently high energy cutoff. Overall, this work may help to understand the experimentally synthesized BPO polymorphs from a theoretical standpoint.

show abstract

Section: Methodsmentioning

confidence: 99%

Comprehensive First-Principles Modeling of Experimentally Synthesized BiPO₄ Polymorphs

Haq,

Ehsan,

Nishat

et al. 2024

J. Phys. Chem. C

Self Cite

View full text Add to dashboard Cite

show abstract

Combined experimental and first principles look into (Ce, Mo) doped BiVO4

Mahi,

Hossain,

Nishat

et al. 2024

Heliyon

View full text Add to dashboard Cite

First-Principles Calculations on Electronic, Optical, and Phonon Properties of γ-Bi₂MoO₆

Saroar,

Sultana,

Nishat

et al. 2024

ACS Omega

View full text Add to dashboard Cite

The wide band gap γ-Bi2MoO6 (BMO) has tremendous potential in emergent solar harvesting applications. Here we present a combined experimental–first-principles density functional theory (DFT) approach to probe physical properties relevant to the light sensitivity of BMO like dynamic and structural stability, Raman and infrared absorption modes, value and nature of band gap (i.e., direct or indirect), dielectric constant, and optical absorption, etc. We solvothermally synthesized wide band gap Pca21 phase pure BMO (≳3 eV) for two different pH values of 7 and 9. The structural parameters were correlated with the stability of BMO derived from elastic tensor simulations. The desired dynamical stability at T = 0 K was established from the phonon vibrational band structure using a finite difference-based supercell approach. The DFT-based Raman modes and phonon density of states (DOS) reliably reproduced the experimental Raman and infrared absorption. The electronic DOS calculated from Heyd–Scuseria–Ernzerhof HSE06 with van der Waals (vdW) and relativistic spin–orbit coupling (SOC) corrections produced a good agreement with the band gap obtained from diffuse reflectance spectroscopy (DRS). The optical absorption obtained from the complex dielectric constant for the HSE06+SOC+vdW potential closely resembled the DRS-derived absorption of BMO. The BMO shows ∼43% photocatalytic efficiency in degrading methylene blue dye under 75 min optical illumination. This combined DFT-experimental approach may provide a better understanding of the properties of BMO relevant to solar harvesting applications.

show abstract

A combined first principles and experimental approach to Bi₂WO₆

Abstract: The computationally cheap DFT functional GGA-PBE+Ud+Up with van der Waals force in effect has successfully probed the physical properties of experimentally synthesized Bi2WO6.

Cited by 4 publications

References 91 publications

Comprehensive First-Principles Modeling of Experimentally Synthesized BiPO₄ Polymorphs

Comprehensive First-Principles Modeling of Experimentally Synthesized BiPO₄ Polymorphs

Combined experimental and first principles look into (Ce, Mo) doped BiVO4

First-Principles Calculations on Electronic, Optical, and Phonon Properties of γ-Bi₂MoO₆

Contact Info

Product

Resources

About

A combined first principles and experimental approach to Bi2WO6

Abstract: The computationally cheap DFT functional GGA-PBE+Ud+Up with van der Waals force in effect has successfully probed the physical properties of experimentally synthesized Bi2WO6.

Cited by 4 publications

References 91 publications

Comprehensive First-Principles Modeling of Experimentally Synthesized BiPO4 Polymorphs

Comprehensive First-Principles Modeling of Experimentally Synthesized BiPO4 Polymorphs

Combined experimental and first principles look into (Ce, Mo) doped BiVO4

First-Principles Calculations on Electronic, Optical, and Phonon Properties of γ-Bi2MoO6

Contact Info

Product

Resources

About

A combined first principles and experimental approach to Bi₂WO₆

Comprehensive First-Principles Modeling of Experimentally Synthesized BiPO₄ Polymorphs

Comprehensive First-Principles Modeling of Experimentally Synthesized BiPO₄ Polymorphs

First-Principles Calculations on Electronic, Optical, and Phonon Properties of γ-Bi₂MoO₆