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Title: Theoretical and Experimental Study on the Optoelectronic Properties of Nb 3O 7(OH) and Nb 2O 5 Photoelectrodes

Abstract

Nb 3O 7(OH) and Nb 2O 5 nanostructures are promising alternative materials to conventionally used oxides, e.g. TiO 2, 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 Nb 3O 7(OH) and H-Nb 2O 5 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 Nb 3O 7(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-M 3 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 Nb 3O 7(OH) has more suitable optoelectronic and transport properties for photochemical application than the calcined H-Nb 2O 5 phase.

Authors:
 [1];  [2];  [3];  [4];  [5];  [6];  [7]
  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 Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
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.
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. doi:10.1021/acs.jpcc.6b06391.
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. doi:10.1021/acs.jpcc.6b06391. https://www.osti.gov/servlets/purl/1506260.
@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 = {2016},
month = {10}
}

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Cited by: 4 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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Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.