Tuning the electronic band structure of microporous titanates with the hollandite structure

Pouya Moetakef; Limin Wang; Annalise E. Maughan; Karen J. Gaskell; Amber M. Larson; Brenna C. Hodges; Efrain E. Rodriguez

doi:10.1039/C5TA05288B

Tuning the electronic band structure of microporous titanates with the hollandite structure

Pouya Moetakef,^a Limin Wang,^b Annalise E. Maughan,^c Karen J. Gaskell,^a Amber M. Larson,^a Brenna C. Hodges^a and Efrain E. Rodriguez*^a

Author affiliations

* Corresponding authors

^a Department of Chemistry and Biochemistry, University of Maryland, College Park, USA

^b Center for Nanophysics and Advanced Materials, Department of Physics, University of Maryland, College Park, USA

^c Department of Chemistry, Colorado State University, Fort Collins, USA
E-mail: efrain@umd.edu

Abstract

We present the electronic band structures of microporous titanates with the hollandite-type structure. These titanium-based oxides have the general formula of K_x[Ti, M]₈O₁₆ with M = Sc to Ni and can readily accommodate lower valent transition metals into the titanate framework due to charge compensation from the K⁺ cations in the micropores. This chemical control allows for facile tuning of the electronic band structure, which we explored through X-ray photoelectron spectroscopy, UV-vis spectroscopy, and density functional theory (DFT) studies. In these titanates, the band-gap can be tuned between 4.1 eV and 3.0 eV by varying the M cation from Sc to Ni. Furthermore, the formation of interband states within the band gap for M = V to Ni allow for lower-energy transitions in the visible range. By combining the results from the photoelectron and UV-vis spectra, we construct a master band structure diagram for the whole series and discuss their potential in photoelectrochemical applications.

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Publication details

The article was received on 13 Jul 2015, accepted on 04 Sep 2015 and first published on 14 Sep 2015

Article type: Paper

DOI: 10.1039/C5TA05288B

Citation: J. Mater. Chem. A, 2015,3, 20330-20337

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Tuning the electronic band structure of microporous titanates with the hollandite structure

P. Moetakef, L. Wang, A. E. Maughan, K. J. Gaskell, A. M. Larson, B. C. Hodges and E. E. Rodriguez, J. Mater. Chem. A, 2015, 3, 20330
DOI: 10.1039/C5TA05288B
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Journal of Materials Chemistry A

Tuning the electronic band structure of microporous titanates with the hollandite structure

Abstract

Supplementary files

Publication details

Tuning the electronic band structure of microporous titanates with the hollandite structure

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