Bandgap Engineering of Barium Bismuth Niobate Double Perovskite for Photoelectrochemical Water Oxidation

Weng, Baicheng; Xiao, Zewen; Meng, Weiwei; Grice, Corey R.; Poudel, Tilak; Deng, Xunming; Yan, Yanfa

doi:10.1002/aenm.201602260

Title: Bandgap Engineering of Barium Bismuth Niobate Double Perovskite for Photoelectrochemical Water Oxidation

Abstract

Density-functional theory (DFT) calculation reveals that the bandgap of barium bismuth niobate (Ba₂BiNbO₆) double-perovskite oxide can be effectively narrowed if the oxide is made Bi-rich and Nb-poor. Material synthesis and characterization confirm the predictions from DFT calculation. The results of this study suggest a new strategy for bandgap engineering of metal oxides toward active photoanodes for efficient water-splitting applications.

Authors:

Weng, Baicheng ^[1]; Xiao, Zewen ^[1]; Meng, Weiwei ^[1]; Grice, Corey R. ^[1]; Poudel, Tilak ^[1]; Deng, Xunming ^[1]; Yan, Yanfa ^[1]

Univ. of Toledo, OH (United States)

Publication Date:: Thu Dec 22 00:00:00 EST 2016

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Hydrogen Fuel Cell Technologies Office; USDOE Office of Science (SC)

OSTI Identifier:: 1543464

Alternate Identifier(s):: OSTI ID: 1400599

Grant/Contract Number:: AC02-05CH11231; DE‐AC02‐05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Advanced Energy Materials

Additional Journal Information:: Journal Volume: 7; Journal Issue: 9; Journal ID: ISSN 1614-6832

Publisher:: Wiley

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Energy & Fuels; Materials Science; Physics

Citation Formats


                    Weng, Baicheng, Xiao, Zewen, Meng, Weiwei, Grice, Corey R., Poudel, Tilak, Deng, Xunming, and Yan, Yanfa. Bandgap Engineering of Barium Bismuth Niobate Double Perovskite for Photoelectrochemical Water Oxidation.  United States: N. p., 2016. 
Web.  doi:10.1002/aenm.201602260.

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                    Weng, Baicheng, Xiao, Zewen, Meng, Weiwei, Grice, Corey R., Poudel, Tilak, Deng, Xunming, & Yan, Yanfa. Bandgap Engineering of Barium Bismuth Niobate Double Perovskite for Photoelectrochemical Water Oxidation.  United States.  https://doi.org/10.1002/aenm.201602260

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                    Weng, Baicheng, Xiao, Zewen, Meng, Weiwei, Grice, Corey R., Poudel, Tilak, Deng, Xunming, and Yan, Yanfa. Thu .  
"Bandgap Engineering of Barium Bismuth Niobate Double Perovskite for Photoelectrochemical Water Oxidation".  United States.  https://doi.org/10.1002/aenm.201602260.  https://www.osti.gov/servlets/purl/1543464.

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@article{osti_1543464,

  title        = {Bandgap Engineering of Barium Bismuth Niobate Double Perovskite for Photoelectrochemical Water Oxidation},

  author       = {Weng, Baicheng and Xiao, Zewen and Meng, Weiwei and Grice, Corey R. and Poudel, Tilak and Deng, Xunming and Yan, Yanfa},

  abstractNote = {Density-functional theory (DFT) calculation reveals that the bandgap of barium bismuth niobate (Ba2BiNbO6) double-perovskite oxide can be effectively narrowed if the oxide is made Bi-rich and Nb-poor. Material synthesis and characterization confirm the predictions from DFT calculation. The results of this study suggest a new strategy for bandgap engineering of metal oxides toward active photoanodes for efficient water-splitting applications.},

  doi          = {10.1002/aenm.201602260},

  journal      = {Advanced Energy Materials},

  number       = 9,

  volume       = 7,

  place        = {United States},

  year         = {Thu Dec 22 00:00:00 EST 2016},

  month        = {Thu Dec 22 00:00:00 EST 2016}

}

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https://doi.org/10.1002/aenm.201602260

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Cited by: 58 works

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Figures / Tables:

Figure 1: (a), (c) Band structures and (b), (d) total and partial DOS of Ba₂BiNbO₆ and Ba₂Bi_1.5Nb_0.5O₆.

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Title: Bandgap Engineering of Barium Bismuth Niobate Double Perovskite for Photoelectrochemical Water Oxidation

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Photoelectrochemical Characterization of CuInSe 2 and Cu(In 1− x Ga x )Se 2 Thin Films for Solar Cells journal, December 2010

Generalized Gradient Approximation Made Simple journal, October 1996

Heterogeneous photocatalyst materials for water splitting journal, January 2009

Core–shell photoanode developed by atomic layer deposition of Bi 2 O 3 on Si nanowires for enhanced photoelectrochemical water splitting journal, October 2014

The Future of Energy Supply: Challenges and Opportunities journal, January 2007

Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case of TiO 2 journal, July 2010

Electrochemical Photolysis of Water at a Semiconductor Electrode journal, July 1972

Reversible adapting layer produces robust single-crystal electrocatalyst for oxygen evolution journal, August 2015

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Oxynitride materials for solar water splitting journal, January 2011

Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides journal, July 2001

Photoelectrochemical hydrogen production on Cu2ZnSnS4/Mo-mesh thin-film electrodes prepared by electroplating journal, January 2011

Branched Artificial Nanofinger Arrays by Mesoporous Interfacial Atomic Rearrangement journal, March 2015

Inorganic Materials as Catalysts for Photochemical Splitting of Water journal, January 2008

GaN:ZnO Solid Solution as a Photocatalyst for Visible-Light-Driven Overall Water Splitting journal, June 2005

Fabrication of an Efficient BaTaO 2 N Photoanode Harvesting a Wide Range of Visible Light for Water Splitting journal, May 2013

A Systematical Study on Photocatalytic Properties of AgMO 2 (M = Al, Ga, In): Effects of Chemical Compositions, Crystal Structures, and Electronic Structures journal, January 2009

B-cation arrangements in double perovskites journal, January 1993

Recent advances in semiconductors for photocatalytic and photoelectrochemical water splitting journal, January 2014

Photoelectrochemical Conversion of Toluene to Methylcyclohexane as an Organic Hydride by Cu 2 ZnSnS 4 -Based Photoelectrode Assemblies journal, January 2012

Band gap narrowing of ZnO:N films by varying rf sputtering power in O[sub 2]∕N[sub 2] mixtures journal, January 2007

Synthesis of bismuth vanadate nanoplates with exposed {001} facets and enhanced visible-light photocatalytic properties journal, January 2010

Energy-Conversion Properties of Vapor-Liquid-Solid-Grown Silicon Wire-Array Photocathodes journal, January 2010

Atomic layer-deposited tunnel oxide stabilizes silicon photoanodes for water oxidation journal, June 2011

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal, June 2006

Photovoltaic materials, past, present, future journal, April 2000

Solar Water Splitting Cells journal, November 2010

Design of Narrow-Gap TiO 2 : A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity journal, January 2009

Silicon Nanowire Array Photoelectrochemical Cells journal, September 2007

Efficient Photochemical Water Splitting by a Chemically Modified n-TiO2 journal, September 2002

Overall Water Splitting on (Ga 1 - x Zn x )(N 1 - x O x ) Solid Solution Photocatalyst: Relationship between Physical Properties and Photocatalytic Activity journal, November 2005

Semiconductor-based Photocatalytic Hydrogen Generation journal, November 2010

Fabrication of CaFe 2 O 4 /TaON Heterojunction Photoanode for Photoelectrochemical Water Oxidation journal, March 2013

Hierarchical structures constructed by BiOX (X = Cl, I) nanosheets on CNTs/carbon composite fibers for improved photocatalytic degradation of methyl orange journal, November 2014

Evidence of ferroelectricity in metastable Sm2Ti2O7 thin film journal, January 2012

Bifunctional CoP and CoN porous nanocatalysts derived from ZIF-67 in situ grown on nanowire photoelectrodes for efficient photoelectrochemical water splitting and CO 2 reduction journal, January 2016

Visible Light-Driven α-Fe 2 O 3 Nanorod/Graphene/BiV 1– x Mo x O 4 Core/Shell Heterojunction Array for Efficient Photoelectrochemical Water Splitting journal, February 2012

Oxysulfide Sm 2 Ti 2 S 2 O 5 as a Stable Photocatalyst for Water Oxidation and Reduction under Visible Light Irradiation (λ ≤ 650 nm) journal, November 2002

Hydrogen Evolution from Pt/Ru-Coated p-Type WSe 2 Photocathodes journal, December 2012

Synthesis and Facet-Dependent Photoreactivity of BiOCl Single-Crystalline Nanosheets journal, March 2012

Enhancing Photocatalytic Activity of LaTiO 2 N by Removal of Surface Reconstruction Layer journal, January 2014

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Photoelectrochemical properties of SrNbO 2 N photoanodes for water oxidation fabricated by the particle transfer method journal, January 2014

Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOI journal, March 2016

Enhanced photoelectrochemical responses of ZnO films through Ga and N codoping journal, December 2007

Application of LaMg1/3Ta2/3O2N as a hydrogen evolution photocatalyst of a photocatalyst sheet for Z-scheme water splitting journal, July 2016

Photocatalytic Water Splitting: Recent Progress and Future Challenges journal, September 2010

Nano-photocatalytic Materials: Possibilities and Challenges journal, October 2011

Layered Perovskite Oxychloride Bi 4 NbO 8 Cl: A Stable Visible Light Responsive Photocatalyst for Water Splitting journal, February 2016

Photoelectrochemical Hydrogen Evolution Using Si Microwire Arrays journal, January 2011

Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskites journal, August 2016

Development of alternative photocatalysts to TiO2: Challenges and opportunities journal, January 2009

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts journal, September 2009

Mediation of Valence Band Maximum of BiOI by Cl Incorporation for Improved Oxidation Power in Photocatalysis journal, April 2016

3D Porous Pyramid Heterostructure Array Realizing Efficient Photo‐Electrochemical Performance journal, November 2019

Bandgap Optimization of Perovskite Semiconductors for Photovoltaic Applications journal, January 2018

A Novel Double Perovskite Oxide Semiconductor Sr 2 CoWO 6 as Bifunctional Photocatalyst for Photocatalytic Oxygen and Hydrogen Evolution Reactions from Water under Visible Light Irradiation journal, December 2019

Materials synthesis, characterization and DFT calculations of the visible-light-active perovskite-like barium bismuthate Ba 1.264(4) Bi 1.971(4) O 4 photocatalyst journal, January 2020

Tunable dielectric response and electronic conductivity of potassium-ion-doped tunnel-structured manganese oxides journal, June 2018

A review on photocatalytic CO 2 reduction using perovskite oxide nanomaterials journal, January 2018

Towards photoferroic materials by design: recent progress and perspectives journal, November 2019

A Novel Double Perovskite Oxide Semiconductor Sr 2 CoWO 6 as Bifunctional Photocatalyst for Photocatalytic Oxygen and Hydrogen Evolution Reactions from Water under Visible Light Irradiation journal, March 2021

Towards Photoferroic Materials by Design: Recent Progresses and Perspective text, January 2019

Photoelectrochemical Water Splitting Reaction System Based on Metal-Organic Halide Perovskites journal, January 2020

Tailoring Bandgap of Perovskite BaTiO3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study journal, June 2018

Photoelectrochemical Characterization of CuInSe ₂ and Cu(In _{1− x} Ga _x )Se ₂ Thin Films for Solar Cells
journal, December 2010

Generalized Gradient Approximation Made Simple
journal, October 1996

Heterogeneous photocatalyst materials for water splitting
journal, January 2009

Core–shell photoanode developed by atomic layer deposition of Bi ₂ O ₃ on Si nanowires for enhanced photoelectrochemical water splitting
journal, October 2014

The Future of Energy Supply: Challenges and Opportunities
journal, January 2007

Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case of ${TiO}_{2}$
journal, July 2010

Electrochemical Photolysis of Water at a Semiconductor Electrode
journal, July 1972

Reversible adapting layer produces robust single-crystal electrocatalyst for oxygen evolution
journal, August 2015

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Oxynitride materials for solar water splitting
journal, January 2011

Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides
journal, July 2001

Photoelectrochemical hydrogen production on Cu2ZnSnS4/Mo-mesh thin-film electrodes prepared by electroplating
journal, January 2011

Branched Artificial Nanofinger Arrays by Mesoporous Interfacial Atomic Rearrangement
journal, March 2015

Inorganic Materials as Catalysts for Photochemical Splitting of Water
journal, January 2008

GaN:ZnO Solid Solution as a Photocatalyst for Visible-Light-Driven Overall Water Splitting
journal, June 2005

Fabrication of an Efficient BaTaO ₂ N Photoanode Harvesting a Wide Range of Visible Light for Water Splitting
journal, May 2013

A Systematical Study on Photocatalytic Properties of AgMO ₂ (M = Al, Ga, In): Effects of Chemical Compositions, Crystal Structures, and Electronic Structures
journal, January 2009

B-cation arrangements in double perovskites
journal, January 1993

Recent advances in semiconductors for photocatalytic and photoelectrochemical water splitting
journal, January 2014

Photoelectrochemical Conversion of Toluene to Methylcyclohexane as an Organic Hydride by Cu ₂ ZnSnS ₄ -Based Photoelectrode Assemblies
journal, January 2012

Band gap narrowing of ZnO:N films by varying rf sputtering power in O[sub 2]∕N[sub 2] mixtures
journal, January 2007

Synthesis of bismuth vanadate nanoplates with exposed {001} facets and enhanced visible-light photocatalytic properties
journal, January 2010

Energy-Conversion Properties of Vapor-Liquid-Solid-Grown Silicon Wire-Array Photocathodes
journal, January 2010

Atomic layer-deposited tunnel oxide stabilizes silicon photoanodes for water oxidation
journal, June 2011

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

Photovoltaic materials, past, present, future
journal, April 2000

Solar Water Splitting Cells
journal, November 2010

Design of Narrow-Gap ${TiO}_{2}$ : A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity
journal, January 2009

Silicon Nanowire Array Photoelectrochemical Cells
journal, September 2007

Efficient Photochemical Water Splitting by a Chemically Modified n-TiO2
journal, September 2002

Overall Water Splitting on (Ga ₁ _- _x Zn _x )(N ₁ _- _x O _x ) Solid Solution Photocatalyst: Relationship between Physical Properties and Photocatalytic Activity
journal, November 2005

Semiconductor-based Photocatalytic Hydrogen Generation
journal, November 2010

Fabrication of CaFe ₂ O ₄ /TaON Heterojunction Photoanode for Photoelectrochemical Water Oxidation
journal, March 2013

Hierarchical structures constructed by BiOX (X = Cl, I) nanosheets on CNTs/carbon composite fibers for improved photocatalytic degradation of methyl orange
journal, November 2014

Evidence of ferroelectricity in metastable Sm2Ti2O7 thin film
journal, January 2012

Bifunctional CoP and CoN porous nanocatalysts derived from ZIF-67 in situ grown on nanowire photoelectrodes for efficient photoelectrochemical water splitting and CO ₂ reduction
journal, January 2016

Visible Light-Driven α-Fe ₂ O ₃ Nanorod/Graphene/BiV _{1– x} Mo _x O ₄ Core/Shell Heterojunction Array for Efficient Photoelectrochemical Water Splitting
journal, February 2012

Oxysulfide Sm ₂ Ti ₂ S ₂ O ₅ as a Stable Photocatalyst for Water Oxidation and Reduction under Visible Light Irradiation (λ ≤ 650 nm)
journal, November 2002

Hydrogen Evolution from Pt/Ru-Coated p-Type WSe ₂ Photocathodes
journal, December 2012

Synthesis and Facet-Dependent Photoreactivity of BiOCl Single-Crystalline Nanosheets
journal, March 2012

Enhancing Photocatalytic Activity of LaTiO ₂ N by Removal of Surface Reconstruction Layer
journal, January 2014

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Photoelectrochemical properties of SrNbO ₂ N photoanodes for water oxidation fabricated by the particle transfer method
journal, January 2014

Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOI
journal, March 2016

Enhanced photoelectrochemical responses of ZnO films through Ga and N codoping
journal, December 2007

Application of LaMg1/3Ta2/3O2N as a hydrogen evolution photocatalyst of a photocatalyst sheet for Z-scheme water splitting
journal, July 2016

Photocatalytic Water Splitting: Recent Progress and Future Challenges
journal, September 2010

Nano-photocatalytic Materials: Possibilities and Challenges
journal, October 2011

Layered Perovskite Oxychloride Bi ₄ NbO ₈ Cl: A Stable Visible Light Responsive Photocatalyst for Water Splitting
journal, February 2016

Photoelectrochemical Hydrogen Evolution Using Si Microwire Arrays
journal, January 2011

Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskites
journal, August 2016

Development of alternative photocatalysts to TiO2: Challenges and opportunities
journal, January 2009

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts
journal, September 2009

Mediation of Valence Band Maximum of BiOI by Cl Incorporation for Improved Oxidation Power in Photocatalysis
journal, April 2016

3D Porous Pyramid Heterostructure Array Realizing Efficient Photo‐Electrochemical Performance
journal, November 2019

Bandgap Optimization of Perovskite Semiconductors for Photovoltaic Applications
journal, January 2018

A Novel Double Perovskite Oxide Semiconductor Sr ₂ CoWO ₆ as Bifunctional Photocatalyst for Photocatalytic Oxygen and Hydrogen Evolution Reactions from Water under Visible Light Irradiation
journal, December 2019

Materials synthesis, characterization and DFT calculations of the visible-light-active perovskite-like barium bismuthate Ba _1.264(4) Bi _1.971(4) O ₄ photocatalyst
journal, January 2020

Tunable dielectric response and electronic conductivity of potassium-ion-doped tunnel-structured manganese oxides
journal, June 2018

A review on photocatalytic CO ₂ reduction using perovskite oxide nanomaterials
journal, January 2018

Towards photoferroic materials by design: recent progress and perspectives
journal, November 2019

A Novel Double Perovskite Oxide Semiconductor Sr ₂ CoWO ₆ as Bifunctional Photocatalyst for Photocatalytic Oxygen and Hydrogen Evolution Reactions from Water under Visible Light Irradiation
journal, March 2021

Towards Photoferroic Materials by Design: Recent Progresses and Perspective
text, January 2019

Photoelectrochemical Water Splitting Reaction System Based on Metal-Organic Halide Perovskites
journal, January 2020

Tailoring Bandgap of Perovskite BaTiO3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study
journal, June 2018