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

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.
Authors:
 [1] ;  [1] ;  [2] ;  [3]
  1. Environmental Remediation Materials Unit, National Institute for Materials Sciences, Ibaraki 305-0044 (Japan)
  2. (JST), 4-1-8 Honcho Kawaguchi, Saitama 332-0012 (Japan)
  3. (China)
Publication Date:
OSTI Identifier:
22413066
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 5; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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