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

Mahi, Tasnim Ahmed; Hossain, Quazi Shafayat; Nishat, Sadiq Shahriyar; Ahmed, Shahran; Khan, M.N.I.; Bashar, Muhammad Shahriar; Jahan, Shirin Akter; Akhtar, Umme Sarmeen; Jahan, Sharmin; Chowdhury, Fariha; Hossain, Khandker Saadat; Irfan, Ahmad; Ahmed, Imtiaz

doi:10.1016/j.heliyon.2024.e29408

Heliyon

2024

DOI: 10.1016/j.heliyon.2024.e29408

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

Tasnim Ahmed Mahi,

Quazi Shafayat Hossain,

Sadiq Shahriyar Nishat

et al.

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Cited by 2 publications

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Synergistic effects of Ce and Mo co-doping for enhancing photocatalytic activity of BiVO4 on methyl orange degradation

Sriwichai,

Sakulsermsuk,

Duangjam

et al. 2024

Materials Science in Semiconductor Processing

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Synergistic effects of Ce and Mo co-doping for enhancing photocatalytic activity of BiVO4 on methyl orange degradation

Sriwichai,

Sakulsermsuk,

Duangjam

et al. 2024

Materials Science in Semiconductor Processing

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

Saroar,

Sultana,

Nishat

et al. 2024

ACS Omega

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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.

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

Cited by 2 publications

References 133 publications

Synergistic effects of Ce and Mo co-doping for enhancing photocatalytic activity of BiVO4 on methyl orange degradation

Synergistic effects of Ce and Mo co-doping for enhancing photocatalytic activity of BiVO4 on methyl orange degradation

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

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

Cited by 2 publications

References 133 publications

Synergistic effects of Ce and Mo co-doping for enhancing photocatalytic activity of BiVO4 on methyl orange degradation

Synergistic effects of Ce and Mo co-doping for enhancing photocatalytic activity of BiVO4 on methyl orange degradation

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

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