Dresden 2017 – wissenschaftliches Programm
HL 8.5: Vortrag
Montag, 20. März 2017, 10:45–11:00, POT 251
Theoretical analysis of an Intermediate Band in Sn-doped Hematite with Wide-spectrum Solar Response — Wilayat Khan1 and •Jan Minar2 — 1New Technologies-Research Center, University of West Bohemia, Univerzitní 8, 306 14 Plzen*, Czech Republic — 2Department of chemistry and Center for NanoScience, LMU Munich, Butenandtstra*e 11, 81377 M*unchen, Germany
Hematite α-Fe2O3 is exposed to be an efficient photocatalytic material for water splitting process under visible light. We have further improved the photocatalytic activity of Hematite by varying Tin (Sn) concentration substituted for Fe in pristine hematite. Experimental measurements on the Sn doped Fe2O3 and a brief theoretical study on the density of states (DOS) have been reported in the previous studies, but further detail insight into the optoelectronic and spectroscopic properties is still missing. Here we obtained the accurate insulating character and feature the electronic structure and other key properties of pristine and Sn doped Fe2O3 by the combination of on-site Hubbard interaction and generalized gradient approximation within WIEN2k code. The electronic structures explore the engineering of the orbitals around the Fermi level due to increase in the concentration of Sn in Fe2O3, and the expected reduction in the band gap is also attributed to the corresponding contents of Sn. The electronic structure of doped hematite introduces an intermediate band (IB) and absorption edge is shifted to the infrared regime. In addition, the Fe-K edge and Fe-L2,3 edge were also calculated using the SPR-KKR code.