Regensburg 2016 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 95: Novel Functional Materials II
HL 95.2: Vortrag
Freitag, 11. März 2016, 09:45–10:00, H10
Theoretical and experimental study of the optoelectronic properties of Nb3O7(OH) and Nb2O5 for photochemistry — •wilayat khan1, Sophia b. Betzler2, ondrej sipr1, jim ciston3, peter blaha4, christina scheu5, and jan minar1,2 — 1Technologies-Research Center, University of West Bohemia, Univerzitn 8, 306 14 Plzen, Czech Republic. — 2Department of chemistry and Center for NanoScience, Butenandtstrae 11, 81377 Munchen, Germany — 3National Center for Electron Microscopy, Lawrence Berkeley National Lab, Berkeley, USA. — 4Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria. — 5Max-Planck-Institut fr Eisenforschung GmbH, Max-Planck-Strae 1, Dusseldorf, Germany.
Nb3O7(OH) and Nb2O5 were proposed as high performing electrode materials in several fields of application such as dye-sensitized solar cells and photoelectrochemical cells. In this work, we present theoretical and experimental studies of Nb3O7(OH) and Nb2O5 to elucidate their optical and electronic properties. The theoretical study was performed using the full potential linearized augmented plane wave method to calculate the electronic band structures, the density of states and optical properties. To verify the results of our calculations energy-loss functions for the low-loss spectral region were calculated and compared to experimental electron energy-loss spectra, featuring a very close agreement between experiment and theory. Our investigations show that Nb3O7(OH) has more suitable optoelectronic and transport properties for photochemical application than Nb2O5.