Proceedings of nanoGe September Meeting 2017 (NFM17)
Publication date: 20th June 2016
Hematite (α-Fe2O3) has interesting properties for a photoelectrochemical cell device since it is an inexpensive material for water splitting catalysis. It has been widely studied experimentally [1,2] and theoretically [3]. Its catalytic properties can be improved by doping it with various elements [4,5]. Standard DFT incorrectly predicts the band gap and geometrical properties of the bulk hematite but these discrepancies can be improved with DFT+U [4]. In this study we investigate the properties of doped hematite with divalent cations using DFT+U.
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[3] M. T. Nguyen, N. Seriani, S. Piccinin, and R. Gebauer, J. Chem. Phys. 140, (2014).
[4] P. Liao, J. A. Keith, and E. A. Carter, J. Am. Chem. Soc. 134, 13296 (2012).
[5] K. D. Malviya, D. Klotz, H. Dotan, D. Shlenkevich, A. Tsyganok, H. Mor, and A. Rothschild, J. Phys. Chem. C 121, 4206 (2017).
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