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

Khan, Wilayat; Betzler, Sophia B.; Šipr, Ondřej; Ciston, Jim; Blaha, Peter; Scheu, Christina; Minar, Jan

doi:10.1021/acs.jpcc.6b06391

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

Journal Article · Wed Oct 05 00:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b06391· OSTI ID:1506260

Khan, Wilayat ^[1]; Betzler, Sophia B. ^[2]; Šipr, Ondřej ^[3]; Ciston, Jim ^[4]; Blaha, Peter ^[5]; Scheu, Christina ^[6]; Minar, Jan ^[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
Univ. of West Bohemia, Plzeň (Czech Republic). New Technologies-Research Center; Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Center for Electron Microscopy, Molecular Foundry
Vienna Univ. of Technology (Austria). Inst. of Materials Chemistry
Max-Planck-Inst. für Eisenforschung GmbH, Düsseldorf (Germany)
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

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1506260

Journal Information:: Journal of Physical Chemistry. C, Vol. 120, Issue 41; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 18 works

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

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