期刊
JOURNAL OF MATERIALS CHEMISTRY A
卷 1, 期 7, 页码 2474-2484出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2ta00816e
关键词
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资金
- U.S. Department of Energy, Basic Energy Sciences
- Air Force Office of Scientific Research
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- AFRL DSRC
- Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory
- European Union [254227]
- Technion
- L'Oreal-Unesco-Israel Award
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.
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