Berlin 2015 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 10: Photovoltaics: Kesterites and less widely used materials (with DF)
HL 10.5: Vortrag
Montag, 16. März 2015, 12:15–12:30, ER 164
Theoretical and experimental approach to optoelectronic study of Nb3O7(OH) — •Wilayat Khan1, Sophia Betzler2, Christina Scheu2, and Jan Minar1,3 — 1New Technologies-Research Center, University of West Bohemia, Univerzitní 8, 306 14 Plzeň, Czech Republic — 2Department of Chemistry, Ludwig-Maximilians-Universität and Center for NanoScience (CeNS), Butenandtstraße 11, 81377 Munich, Germany — 3Dept. of Chemistry, University of Munich, Germany
Recently, Nb3O7(OH) single crystal has been recommended as a high performing Dye-Sensitized Solar Cell. Theoretical and experimental studies of the Nb3O7(OH) single crystals are performed. The theoretical study were performed by using the full potential linearized augmented plane wave (FP-LAPW) method to calculate the electronic properties The experimental studies were carried out by characterizing this material by EELS [1]. We also performed theoretical calculations using the multiple-scattering Spin-Polarized Relativistic-KKR (SPR-KKR) code to investigate Ok and NbL2,3 egde, in order to support the EELS spectroscopy. The calculated band using the modified Becke Johnson approximation (mBJ) is 2.32 eV which is in comparison to the experimental band gap. The electronic density of states around the Fermi level is dominated by the H-1s and Nb-4p states (VB) and Nb-5d states (CB), which play an important role in optical transition resulting in maximum peaks in the imaginary part of dielectric function. [1] Sophia B. Betzler et al., J. Mater. Chem. A, 2014,2, 12005-12013.