Effects of Mo/W codoping on the visible-light photocatalytic activity of monoclinic BiVO<sub>4</sub> within the GGA + U framework

Zhang, Jihua; Deng, Mingsen; Ren, Fengzhu; Wu, Youfu; Wang, Yuanxu

doi:10.1039/c5ra22659g

Cited by 48 publications

(31 citation statements)

References 65 publications

(80 reference statements)

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“…For our calculations, we used a supercell of 108 atoms. To encounter the effect of localized electrons, onsite Coulomb repulsions [42] [44]. We have also examined other values for the +U parameter, but the band gap was significantly underestimated.…”

Section: Methodsmentioning

confidence: 99%

Structural, Electronic, and Optical Properties of Group 6 Doped Anatase TiO2: A Theoretical Approach

et al. 2021

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Titania (TiO2) is a key material used as an electron transport in dye-sensitized and halide perovskite solar cells due to its intrinsic n-type conductivity, visible transparency, low-toxicity, and abundance. Moreover, it exhibits pronounced photocatalytic properties in the ultra-violet part of the solar spectrum. However, its wide bandgap (around 3.2 eV) reduces its photocatalytic activity in the visible wavelengths’ region and electron transport ability. One of the most efficient strategies to simultaneously decrease its bandgap value and increase its n-type conductivity is doping with appropriate elements. Here, we have investigated using the density functional theory (DFT), as well as the influence of chromium (Cr), molybdenum (Mo), and tungsten (W) doping on the structural, electronic, and optical properties of TiO2. We find that doping with group 6 elements positively impacts the above-mentioned properties and should be considered an appropriate method for photocatalystic applications. In addition to the pronounced reduction in the bandgap values, we also predict the formation of energy states inside the forbidden gap, in all the cases. These states are highly desirable for photocatalytic applications as they induce low energy transitions, thus increasing the oxide’s absorption within the visible. Still, they can be detrimental to solar cells’ performance, as they constitute trap sites for photogenerated charge carriers.

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Section: Methodsmentioning

confidence: 99%

Structural, Electronic, and Optical Properties of Group 6 Doped Anatase TiO2: A Theoretical Approach

et al. 2021

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“…The band position and photoelectric thresholds for several compounds have been calculated. 55,[67][68][69] As regards the Mulliken electronegativity (c) of compound A a -B b C c , it can be calculated according to the following eqn: 70,71 cðA a B b C c Þ ¼ ðcðAÞ a ðBÞ b ðCÞ c Þ 1 aþbþc , where c(A), c(B), and c(C) are the absolute electronegativity of the A atoms, B atoms, and C atoms, respectively; the a, b, c are the number of A atoms, B atoms, C atoms in an A a B b C c compound. Based on the Mulliken denition, per atom's absolute electronegativity is equal to the arithmetic mean of the atomic electron affinity (A) and the rst ionization energy (I).…”

Section: The Band Edge Potentialmentioning

confidence: 99%

The stability and electronic and photocatalytic properties of the ZnWO₄ (010) surface determined from first-principles and thermodynamic calculations

Zhang

Long

et al. 2021

RSC Adv.

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“…In addition, the band alignments showed that the F‐doped and BF codoped g‐C 3 N 4 enhanced the oxidation ability, while the B‐doped g‐C 3 N 4 enhanced the reductive ability of g‐C 3 N 4 . The visible light photocatalytic response of W/Mo/W and Mo/W/Mo codoped BiVO 4 was ascribed to the continuum state above the CB edge of BiVO 4 , narrow band gap and smaller formation energies via GGA + U of the Dudarev's method . The BiVO 4 doped with W and Mo enhanced the electron–hole separation without any improvement in the material's optical properties as well as band gap reduction .…”

Section: Recent Progress In the Design Of Semiconductor Photocatalystmentioning

confidence: 99%

Recent Progress in the Development of Semiconductor‐Based Photocatalyst Materials for Applications in Photocatalytic Water Splitting and Degradation of Pollutants

Opoku

Govender

Sittert

et al. 2017

Advanced Sustainable Systems

168

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Photocatalytic approaches in the visible region show promising potential in photocatalytic water splitting and water treatment to boost water purification efficiency. For this reason, developing cost‐effective and efficient photocatalysts for environmental remediation is a growing need, and semiconductor photocatalysts have now received more interest owing to their excellent activity and stability. Recently, several metal oxides, sulfides, and nitrides‐based semiconductors for water splitting and photodegradation of pollutants have been developed. However, the existing challenges, such as high over potential, wide band gap as well as fast recombination of charge carriers of most of the semiconductors limit their photocatalytic properties. This review summarizes the recent state‐of‐the‐art first‐principles research progress in the design of effective visible‐light‐response semiconductor photocatalysts through several modification processes with a focus on density functional theory (DFT) calculations. Recent developments to the exchange‐correlation effect, such as hybrid functionals, DFT + U as well as methods beyond DFT are also emphasized. Recent discoveries on the origin, fundamentals, and the underlying mechanisms of the interfacial electron transfer, band gap reduction, enhanced optical absorption, and electron–holes separation are presented. Highlights on the challenges and proposed strategies in developing advanced semiconductor photocatalysts for the application in water splitting and degradation of pollutants are proposed.

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Effects of Mo/W codoping on the visible-light photocatalytic activity of monoclinic BiVO₄ within the GGA + U framework

Abstract: Mo or W atom doping on V site can form continuum states above conduction band edge of BiVO4. Mo/W/Mo and W/Mo/W co-doped BiVO4 have relatively small formation energies and band gaps, which is particularly suitable for visible-light photocatalysis.

Cited by 48 publications

References 65 publications

Structural, Electronic, and Optical Properties of Group 6 Doped Anatase TiO2: A Theoretical Approach

Structural, Electronic, and Optical Properties of Group 6 Doped Anatase TiO2: A Theoretical Approach

The stability and electronic and photocatalytic properties of the ZnWO₄ (010) surface determined from first-principles and thermodynamic calculations

Recent Progress in the Development of Semiconductor‐Based Photocatalyst Materials for Applications in Photocatalytic Water Splitting and Degradation of Pollutants

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Effects of Mo/W codoping on the visible-light photocatalytic activity of monoclinic BiVO4 within the GGA + U framework

Abstract: Mo or W atom doping on V site can form continuum states above conduction band edge of BiVO4. Mo/W/Mo and W/Mo/W co-doped BiVO4 have relatively small formation energies and band gaps, which is particularly suitable for visible-light photocatalysis.

Cited by 48 publications

References 65 publications

Structural, Electronic, and Optical Properties of Group 6 Doped Anatase TiO2: A Theoretical Approach

Structural, Electronic, and Optical Properties of Group 6 Doped Anatase TiO2: A Theoretical Approach

The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

Recent Progress in the Development of Semiconductor‐Based Photocatalyst Materials for Applications in Photocatalytic Water Splitting and Degradation of Pollutants

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Product

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Effects of Mo/W codoping on the visible-light photocatalytic activity of monoclinic BiVO₄ within the GGA + U framework

The stability and electronic and photocatalytic properties of the ZnWO₄ (010) surface determined from first-principles and thermodynamic calculations