Artificial layered perovskite oxides A(B0.5B′0.5)O3 as potential solar energy conversion materials
Creators
- 1. Environmental Remediation Materials Unit, National Institute for Materials Sciences, Ibaraki 305-0044 (Japan)
- 2. TU-NIMS Joint Research Center, School of Materials Science and Engineering, Tianjin University, 92 Weijin Road, Nankai District, Tianjin (China)
- 3. PRESTO, Japan Science and Technology Agency (JST), 4-1-8 Honcho Kawaguchi, Saitama 332-0012 (Japan)
Description
Perovskite oxides with a d0 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 dn 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(B0.5B′0.5)O3 with a layered B-site ordering along the [001] direction. The electronic structures of the four selected perovskite oxide compounds, La(Ti0.5Ni0.5)O3, La(Ti0.5Zn0.5)O3, Sr(Nb0.5Cr0.5)O3, and Sr(Nb0.5Fe0.5)O3 are calculated and discussed
Additional details
Identifiers
- DOI
- 10.1063/1.4907577;
Publishing Information
- Journal Title
- Journal of Applied Physics
- Journal Volume
- 117
- Journal Issue
- 5
- Journal Page Range
- p. 055106-055106.5
- ISSN
- 0021-8979
- CODEN
- JAPIAU
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 46118929
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- 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
- Descriptors DEC
- ALKALINE EARTH METAL COMPOUNDS; CALCULATION METHODS; CHALCOGENIDES; CHARGED PARTICLES; CHROMIUM COMPOUNDS; CONVERSION; ELECTROMAGNETIC RADIATION; ENERGY CONVERSION; FERRIMAGNETIC MATERIALS; IONS; IRON COMPOUNDS; MAGNETIC MATERIALS; MATERIALS; MINERALS; MOBILITY; NICKEL COMPOUNDS; NIOBIUM COMPOUNDS; OXIDE MINERALS; OXIDES; OXYGEN COMPOUNDS; PARTICLE MOBILITY; PEROVSKITES; RADIATIONS; RARE EARTH COMPOUNDS; REFRACTORY METAL COMPOUNDS; SORPTION; TITANIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS; ZINC COMPOUNDS
Optional Information
- Notes
- (c) 2015 AIP Publishing LLC