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Title: Theoretical and Experimental Study on the Optoelectronic Properties of Nb3O7(OH) and Nb2O5 Photoelectrodes

Abstract

Nb3O7(OH) and Nb2O5 nanostructures are promising alternative materials to conventionally used oxides, e.g. TiO2, in the field of photoelectrodes in dye-sensitized solar cells and photoelectrochemical cells. Despite this important future application, some of their central electronic properties such as the density of states, band gap, and dielectric function are not well understood. In this work, we present combined theoretical and experimental studies on Nb3O7(OH) and H-Nb2O5 to elucidate their spectroscopic, electronic, and transport properties. The theoretical results were obtained within the framework of density functional theory based on the full potential linearized augmented plane wave method. In particular, we show that the position of the H atom in Nb3O7(OH) has an important effect on its electronic properties. To verify theoretical predictions, we measured electron energy-loss spectra (EELS) in the low loss region, as well as, the O-K and Nb-M3 element-specific edges. These results are compared with corresponding theoretical EELS calculations and are discussed in detail. In addition, our calculations of thermoelectric conductivity show that Nb3O7(OH) has more suitable optoelectronic and transport properties for photochemical application than the calcined H-Nb2O5 phase.

Authors:
 [1];  [2];  [3];  [4];  [5];  [6];  [7]
+ Show Author Affiliations
  1. Univ. of West Bohemia, Plzeň (Czech Republic). New Technologies-Research Center
  2. Ludwig Maximilian Univ. of Munich, Munich (Germany). Dept. of Chemistry and Center for NanoScience
  3. Univ. of West Bohemia, Plzeň (Czech Republic). New Technologies-Research Center; Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Center for Electron Microscopy, Molecular Foundry
  5. Vienna Univ. of Technology (Austria). Inst. of Materials Chemistry
  6. Max-Planck-Inst. für Eisenforschung GmbH, Düsseldorf (Germany)
  7. Univ. of West Bohemia, Plzeň (Czech Republic). New Technologies-Research Center; Ludwig Maximilian Univ. of Munich, Munich (Germany). Dept. of Chemistry and Center for NanoScience
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1506260
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 120; Journal Issue: 41; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 14 SOLAR ENERGY

Citation Formats

Khan, Wilayat, Betzler, Sophia B., Šipr, Ondřej, Ciston, Jim, Blaha, Peter, Scheu, Christina, and Minar, Jan. Theoretical and Experimental Study on the Optoelectronic Properties of Nb3O7(OH) and Nb2O5 Photoelectrodes. United States: N. p., 2016. Web. doi:10.1021/acs.jpcc.6b06391.
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Khan, Wilayat, Betzler, Sophia B., Šipr, Ondřej, Ciston, Jim, Blaha, Peter, Scheu, Christina, & Minar, Jan. Theoretical and Experimental Study on the Optoelectronic Properties of Nb3O7(OH) and Nb2O5 Photoelectrodes. United States. https://doi.org/10.1021/acs.jpcc.6b06391
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Khan, Wilayat, Betzler, Sophia B., Šipr, Ondřej, Ciston, Jim, Blaha, Peter, Scheu, Christina, and Minar, Jan. Wed . "Theoretical and Experimental Study on the Optoelectronic Properties of Nb3O7(OH) and Nb2O5 Photoelectrodes". United States. https://doi.org/10.1021/acs.jpcc.6b06391. https://www.osti.gov/servlets/purl/1506260.
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@article{osti_1506260,
title = {Theoretical and Experimental Study on the Optoelectronic Properties of Nb3O7(OH) and Nb2O5 Photoelectrodes},
author = {Khan, Wilayat and Betzler, Sophia B. and Šipr, Ondřej and Ciston, Jim and Blaha, Peter and Scheu, Christina and Minar, Jan},
abstractNote = {Nb3O7(OH) and Nb2O5 nanostructures are promising alternative materials to conventionally used oxides, e.g. TiO2, in the field of photoelectrodes in dye-sensitized solar cells and photoelectrochemical cells. Despite this important future application, some of their central electronic properties such as the density of states, band gap, and dielectric function are not well understood. In this work, we present combined theoretical and experimental studies on Nb3O7(OH) and H-Nb2O5 to elucidate their spectroscopic, electronic, and transport properties. The theoretical results were obtained within the framework of density functional theory based on the full potential linearized augmented plane wave method. In particular, we show that the position of the H atom in Nb3O7(OH) has an important effect on its electronic properties. To verify theoretical predictions, we measured electron energy-loss spectra (EELS) in the low loss region, as well as, the O-K and Nb-M3 element-specific edges. These results are compared with corresponding theoretical EELS calculations and are discussed in detail. In addition, our calculations of thermoelectric conductivity show that Nb3O7(OH) has more suitable optoelectronic and transport properties for photochemical application than the calcined H-Nb2O5 phase.},
doi = {10.1021/acs.jpcc.6b06391},
journal = {Journal of Physical Chemistry. C},
number = 41,
volume = 120,
place = {United States},
year = {Wed Oct 05 00:00:00 EDT 2016},
month = {Wed Oct 05 00:00:00 EDT 2016}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1021/acs.jpcc.6b06391
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Cited by: 18 works
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Figures / Tables:

Figure 1 Figure 1: Schematic representation of the crystal structures of the artificial reference compound Nb3O8 (left, a) and Nb3O7(OH) (right, a) and monoclinic H−Nb2O5 (b). Black, red, and green spheres represent Nb, O, and H atoms, respectively.
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Works referenced in this record:

Dye-sensitized solar cells
journal, October 2003

  • Grätzel, Michael
  • Journal of Photochemistry and Photobiology C: Photochemistry Reviews, Vol. 4, Issue 2, p. 145-153
  • DOI: 10.1016/S1389-5567(03)00026-1

Heterogeneous photocatalyst materials for water splitting
journal, January 2009

  • Kudo, Akihiko; Miseki, Yugo
  • Chem. Soc. Rev., Vol. 38, Issue 1
  • DOI: 10.1039/B800489G

New Non-Oxide Photocatalysts Designed for Overall Water Splitting under Visible Light
journal, June 2007

  • Maeda, Kazuhiko; Domen, Kazunari
  • The Journal of Physical Chemistry C, Vol. 111, Issue 22
  • DOI: 10.1021/jp070911w

Calculation of the Energy Band Diagram of a Photoelectrochemical Water Splitting Cell
journal, December 2014

  • Cendula, Peter; Tilley, S. David; Gimenez, Sixto
  • The Journal of Physical Chemistry C, Vol. 118, Issue 51
  • DOI: 10.1021/jp509719d

Energy Positions of Oxide Semiconductors and Photocatalysis with Iron Complex Oxides
journal, November 1996

The absolute energy positions of conduction and valence bands of selected semiconducting minerals
journal, March 2000

  • Xu, Yong; Schoonen, Martin A. A.
  • American Mineralogist, Vol. 85, Issue 3-4
  • DOI: 10.2138/am-2000-0416

Computational screening of perovskite metal oxides for optimal solar light capture
journal, January 2012

  • Castelli, Ivano E.; Olsen, Thomas; Datta, Soumendu
  • Energy Environ. Sci., Vol. 5, Issue 2
  • DOI: 10.1039/C1EE02717D

Semiconductor photocatalysts for water oxidation: current status and challenges
journal, January 2014

  • Yang, Lingling; Zhou, Han; Fan, Tongxiang
  • Physical Chemistry Chemical Physics, Vol. 16, Issue 15
  • DOI: 10.1039/c4cp00246f

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

Directly Hydrothermal Growth of Single Crystal Nb3O7(OH) Nanorod Film for High Performance Dye-Sensitized Solar Cells
journal, February 2012

Thin films and nanostructures of niobium pentoxide: fundamental properties, synthesis methods and applications
journal, January 2014

  • Rani, Rozina Abdul; Zoolfakar, Ahmad Sabirin; O'Mullane, Anthony P.
  • J. Mater. Chem. A, Vol. 2, Issue 38
  • DOI: 10.1039/C4TA02561J

Solution-phase tailored growth of NB3O7(OH) thin films
journal, October 2013

New Hydrogen-Evolution Heteronanostructured Photocatalysts: Pt-Nb 3 O 7 (OH) and Cu-Nb 3 O 7 (OH)
journal, June 2014

  • Hmadeh, Mohamad; Hoepfner, Veronika; Larios, Eduardo
  • ChemSusChem, Vol. 7, Issue 8
  • DOI: 10.1002/cssc.201402173

Template-free synthesis of novel, highly-ordered 3D hierarchical Nb 3 O 7 (OH) superstructures with semiconductive and photoactive properties
journal, January 2014

  • Betzler, Sophia B.; Wisnet, Andreas; Breitbach, Benjamin
  • Journal of Materials Chemistry A, Vol. 2, Issue 30
  • DOI: 10.1039/C4TA02202E

Heat-Induced Phase Transformation of Three-Dimensional Nb 3 O 7 (OH) Superstructures: Effect of Atmosphere and Electron Beam
journal, July 2016

  • Betzler, Sophia B.; Harzer, Tristan; Ciston, Jim
  • Crystal Growth & Design, Vol. 16, Issue 8
  • DOI: 10.1021/acs.cgd.6b00386

Self-assembled 3D hierarchical sheaf-like Nb 3 O 7 (OH) nanostructures with enhanced photocatalytic activity
journal, January 2015

Photoelectrochemical Properties of a Porous Nb 2 O 5 Electrode Sensitized by a Ruthenium Dye
journal, December 1998

  • Sayama, Kazuhiro; Sugihara, Hideki; Arakawa, Hironori
  • Chemistry of Materials, Vol. 10, Issue 12
  • DOI: 10.1021/cm980111l

Nb2O5 as efficient and recyclable photocatalyst for indigo carmine degradation
journal, August 2008

  • Prado, Alexandre G. S.; Bolzon, Lucas B.; Pedroso, Carolina P.
  • Applied Catalysis B: Environmental, Vol. 82, Issue 3-4
  • DOI: 10.1016/j.apcatb.2008.01.024

Nanoforest Nb 2 O 5 Photoanodes for Dye-Sensitized Solar Cells by Pulsed Laser Deposition
journal, September 2011

  • Ghosh, Rudresh; Brennaman, M. Kyle; Uher, Tim
  • ACS Applied Materials & Interfaces, Vol. 3, Issue 10
  • DOI: 10.1021/am200805x

Synthesis of mesoporous Nb2O5 photocatalysts with Pt, Au, Cu and NiO cocatalyst for water splitting
journal, October 2011

Elevated Temperature Anodized Nb 2 O 5 : A Photoanode Material with Exceptionally Large Photoconversion Efficiencies
journal, April 2012

  • Ou, Jian Zhen; Rani, Rozina A.; Ham, Moon-Ho
  • ACS Nano, Vol. 6, Issue 5
  • DOI: 10.1021/nn300408p

Nanostructured Nb 2 O 5 catalysts
journal, January 2012

Black nanostructured Nb 2 O 5 with improved solar absorption and enhanced photoelectrochemical water splitting
journal, January 2015

  • Cui, Houlei; Zhu, Guilian; Xie, Yian
  • Journal of Materials Chemistry A, Vol. 3, Issue 22
  • DOI: 10.1039/C5TA01544H

Nobel Lecture: Electronic structure of matter—wave functions and density functionals
journal, October 1999

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
journal, November 2005

  • Heyd, Jochen; Peralta, Juan E.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 123, Issue 17
  • DOI: 10.1063/1.2085170

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009

BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006

Linear optical properties of solids within the full-potential linearized augmented planewave method
journal, July 2006

Optical properties of ferroelectric Bi 4 Ti 3 O 12
journal, November 2010

First-principles study of the optical properties of BeO in its ambient and high-pressure phases
journal, May 2009

  • Groh, David; Pandey, Ravindra; Sahariah, Munima B.
  • Journal of Physics and Chemistry of Solids, Vol. 70, Issue 5
  • DOI: 10.1016/j.jpcs.2009.03.013

Calculations of electron energy loss and x-ray absorption spectra in periodic systems without a supercell
journal, June 2010

Principles of the Theory of Solids
book, January 1972

Bandgap measurement of thin dielectric films using monochromated STEM-EELS
journal, August 2009

Optical Properties and Electronic Structure of Amorphous Germanium
journal, January 1966

The Crystal Structure of Nb3O7F.
journal, January 1964

Hydrothermal Synthesis and Characterization of Nb3O7(OH)
journal, June 1978

  • Izumi, F.; Kodama, H.
  • Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 441, Issue 1
  • DOI: 10.1002/zaac.19784410121

The crystal structure of the high temperature form of niobium pentoxide
journal, December 1964

Structure refinement of H -Nb 2 O 5
journal, March 1976

  • Kato, K.
  • Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 32, Issue 3
  • DOI: 10.1107/S0567740876003944

Band alignment of rutile and anatase TiO2
journal, July 2013

  • Scanlon, David O.; Dunnill, Charles W.; Buckeridge, John
  • Nature Materials, Vol. 12, Issue 9
  • DOI: 10.1038/nmat3697

Wave-Number-Dependent Dielectric Function of Semiconductors
journal, December 1962

EELS of Niobium and Stoichiometric Niobium-Oxide Phases—Part I: Plasmon and Near-Edges Fine Structure
journal, October 2009

  • Bach, David; Schneider, Reinhard; Gerthsen, Dagmar
  • Microscopy and Microanalysis, Vol. 15, Issue 6
  • DOI: 10.1017/S143192760999105X

Excited states of the water molecule: Analysis of the valence and Rydberg character
journal, March 2008

  • Rubio, Mercedes; Serrano-Andrés, Luis; Merchán, Manuela
  • The Journal of Chemical Physics, Vol. 128, Issue 10
  • DOI: 10.1063/1.2837827
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    WIEN2k: An APW+lo program for calculating the properties of solids
    journal, February 2020

    • Blaha, Peter; Schwarz, Karlheinz; Tran, Fabien
    • The Journal of Chemical Physics, Vol. 152, Issue 7
    • DOI: 10.1063/1.5143061
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