Artificial layered perovskite oxides A(B{sub 0.5}B′{sub 0.5})O{sub 3} as potential solar energy conversion materials

Journal Article · Sat Feb 07 00:00:00 EST 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4907577· OSTI ID:22413066

Chen, Hungru ^[1]; Umezawa, Naoto ^[1]

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1. Environmental Remediation Materials Unit, National Institute for Materials Sciences, Ibaraki 305-0044 (Japan)

Perovskite oxides with a d{sup 0} electronic configuration are promising photocatalysts and exhibit high electron mobilities. However, their band gaps are too large for efficient solar energy conversion. On the other hand, transition metal cations with partially filled d{sup n} electronic configurations give rise to visible light absorption. In this study, by using hybrid density functional theory calculations, it is demonstrated that the virtues of the two categories of materials can be combined in perovskite oxide A(B{sub 0.5}B′{sub 0.5})O{sub 3} with a layered B-site ordering along the [001] direction. The electronic structures of the four selected perovskite oxide compounds, La(Ti{sub 0.5}Ni{sub 0.5})O{sub 3}, La(Ti{sub 0.5}Zn{sub 0.5})O{sub 3}, Sr(Nb{sub 0.5}Cr{sub 0.5})O{sub 3}, and Sr(Nb{sub 0.5}Fe{sub 0.5})O{sub 3} are calculated and discussed.

• OSTI ID: 22413066
• Journal Information: Journal of Applied Physics, Vol. 117, Issue 5; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABSORPTION
CATIONS
CHROMATES
DENSITY FUNCTIONAL METHOD
ELECTRON MOBILITY
ELECTRONIC STRUCTURE
ENERGY GAP
FERRITES
LANTHANUM COMPOUNDS
NICKELATES
NIOBATES
PEROVSKITE
SOLAR ENERGY CONVERSION
STRONTIUM COMPOUNDS
TITANATES
VISIBLE RADIATION
ZINC OXIDES