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Issue 7, 2013
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Transition metal oxide alloys as potential solar energy conversion materials

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Abstract

First-row transition metal oxides (TMOs) are inexpensive potential alternative materials for solar energy conversion devices. However, some TMOs, such as manganese(II) oxide, have band gaps that are too large for efficiently absorbing solar energy. Other TMOs, such as iron(II) oxide, have conduction and valence band edges with the same orbital character that may lead to unfavorably high electron–hole recombination rates. Another limitation of iron(II) oxide is that the calculated valence band edge is not positioned well for oxidizing water. We predict that key properties, including band gaps, band edge positions, and possibly electron–hole recombination rates, may be improved by alloying TMOs that have different band alignments. A new metric, the band gap center offset, is introduced for simple screening of potential parent materials. The concept is illustrated by calculating the electronic structure of binary oxide alloys that contain manganese, nickel, iron, zinc, and/or magnesium, within density functional theory (DFT)+U and hybrid DFT theories. We conclude that alloys of iron(II) oxide are worth evaluating further as solar energy conversion materials.

Graphical abstract: Transition metal oxide alloys as potential solar energy conversion materials

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Publication details

The article was received on 24 Oct 2012, accepted on 17 Dec 2012 and first published on 17 Dec 2012


Article type: Paper
DOI: 10.1039/C2TA00816E
Citation: J. Mater. Chem. A, 2013,1, 2474-2484
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    Transition metal oxide alloys as potential solar energy conversion materials

    M. C. Toroker and E. A. Carter, J. Mater. Chem. A, 2013, 1, 2474
    DOI: 10.1039/C2TA00816E

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