Density functional theory investigations of bismuth vanadate: Effect of hybrid functionals

Wadnerkar, Nitin; English, Niall J.

doi:10.1016/j.commatsci.2013.03.015

Cited by 29 publications

(27 citation statements)

References 43 publications

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“…15,22 However, more accurate calculations using hybrid functionals like HeydScuseria-Ernzerhof (HSE06) predicted a band gap energy around 3.0 eV. 23 This observation was surprising because semi-local GGA functionals generally strongly underestimate the band gap of semiconductors, while hybrid functionals like HSE06 are well known to give better agreement with experiment. 24,25 Therefore, a deep computational investigation on the impact of possible 5 intrinsic defects (such as vacancies, interstitials, and antisite defects) that might be presented experimentally on the fundamental properties of this compound was really needed to understand this discrepancy.…”

Section: Introductionmentioning

confidence: 99%

Determination of the Intrinsic Defect at the Origin of Poor H₂ Evolution Performance of the Monoclinic BiVO₄ Photocatalyst Using Density Functional Theory

2018

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The effects of intrinsic defects in monoclinic bismuth vanadate (BiVO 4 ) on its stability and optoelectronic properties for photochemical water splitting application were examined using density functional theory (DFT). Among the most favorable structures, only that associated with V-antisites on Bi with additional Bi-vacancies (Bi (1-5x) V (1+3x) O 4 with x = 0.0625) revealed narrower band gap energy by 0.5 eV compared to pristine material (calculated value is 2.8 eV) giving a value of 2.3 eV, which is very close to the experimentally reported ones (in the 2.4-2.5 eV range). The low electron mobility reported experimentally for this material was also confirmed by the relatively large electron effective masses obtained for the intrinsic defective Bi (1-5x) V (1+3x) O 4 (x = 0.0625) structure along the three principal crystallographic directions. The strongly localized nature of the accommodated electrons on the d-orbitals of the newly

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Section: Introductionmentioning

confidence: 99%

Determination of the Intrinsic Defect at the Origin of Poor H₂ Evolution Performance of the Monoclinic BiVO₄ Photocatalyst Using Density Functional Theory

2018

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“…photo-degradation studies with state-of-the-art hybrid-DFT calculations to probe the crystalline and electronic band structure along with optical properties, using experimental methods in tandem with the HSE06-PBEsol functional (with 10% exact exchange) to give essentially correct geometry. Although not tested for other multiferroelectric materials the reliability of band gaps using this functional has been tested and tuned using a different bismuth oxide material (BiVO 4 ) with the same amount of exact exchange in our recent work [25]. This method is easier to apply and cheaper than the standard GW method which is essentially running a coupled cluster correction.…”

Section: Introductionmentioning

confidence: 99%

Photo-active and optical properties of bismuth ferrite (BiFeO3): An experimental and theoretical study

McDonnell

Wadnerkar

English

et al. 2013

Chemical Physics Letters

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Publication informationChemical Physics Letters, Publisher Elsevier Item record/more information http://hdl.handle.net/10197/4903 Publisher's statementThis is the author's version of a work that was accepted for publication in Chemical Physics Letters. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Chemical Physics Letters (572, , (2013) An experimental and a hybrid density functional theory study of the photo-active and optical properties of bismuth ferrite are presented. Phase-pure photo-catalytically active BFO was prepared experimentally with a 28% degradation of methyl orange observed over a 7-hour period. Direct and indirect band gaps were measured to be 2.10 and 1.92 eV, respectively. BFO was also studied computationally with the use of hybrid density functional theory, quite suitable for such a multiferroelectric material. This led to excellent, semiquantitative agreement between hybrid DFT and experimental approaches for absorption coefficients.

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“…In any event, this choice of parameters for HSE06-PBEsol is identical to the recent work of Schimka et al [24], who have found that this works well for a range of solids, and also of McDonnell et al [23], both with an exactexchange contribution of 25%. However, it is also possible to change the proportion of exact exchange to tailor the band-gap and optical properties for optimal agreement with experiment; for instance, 10% proportions were used in recent work for bismuth-containing compounds [25,26]. However, the good general agreement between DFT and experiment in this study (vide infra) justifies the choice of 25% exact exchange in this case.…”

Section: Theoretical Methodsmentioning

confidence: 91%

The influence of Ti- and Si-doping on the structure, morphology and photo-response properties of α-Fe2O3 for efficient water-splitting: Insights from experiment and first-principles calculations

Rahman

Wadnerkar

English

et al. 2014

Chemical Physics Letters

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Publication informationChemical Physics Letters, 592 (30 January 2014): 242-246Publisher ElsevierItem record/more information http://hdl.handle.net/10197/5226Publisher's statement þÿ T h i s i s t h e a u t h o r s v e r s i o n o f a w o r k t h a t w a s a c c e p t e d f o r p u b l i c a t i o n i n C h e m i c a l shrinks the volume more than Ti-doping; it is conjectured that this affects hopping probability of localised charge-carriers more and leads to enhanced photocurrent activity for Si-doping, supported by experiment.

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Density functional theory investigations of bismuth vanadate: Effect of hybrid functionals

Cited by 29 publications

References 43 publications

Determination of the Intrinsic Defect at the Origin of Poor H₂ Evolution Performance of the Monoclinic BiVO₄ Photocatalyst Using Density Functional Theory

Determination of the Intrinsic Defect at the Origin of Poor H₂ Evolution Performance of the Monoclinic BiVO₄ Photocatalyst Using Density Functional Theory

Photo-active and optical properties of bismuth ferrite (BiFeO3): An experimental and theoretical study

The influence of Ti- and Si-doping on the structure, morphology and photo-response properties of α-Fe2O3 for efficient water-splitting: Insights from experiment and first-principles calculations

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Density functional theory investigations of bismuth vanadate: Effect of hybrid functionals

Cited by 29 publications

References 43 publications

Determination of the Intrinsic Defect at the Origin of Poor H2 Evolution Performance of the Monoclinic BiVO4 Photocatalyst Using Density Functional Theory

Determination of the Intrinsic Defect at the Origin of Poor H2 Evolution Performance of the Monoclinic BiVO4 Photocatalyst Using Density Functional Theory

Photo-active and optical properties of bismuth ferrite (BiFeO3): An experimental and theoretical study

The influence of Ti- and Si-doping on the structure, morphology and photo-response properties of α-Fe2O3 for efficient water-splitting: Insights from experiment and first-principles calculations

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Determination of the Intrinsic Defect at the Origin of Poor H₂ Evolution Performance of the Monoclinic BiVO₄ Photocatalyst Using Density Functional Theory

Determination of the Intrinsic Defect at the Origin of Poor H₂ Evolution Performance of the Monoclinic BiVO₄ Photocatalyst Using Density Functional Theory