skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Band-engineered SrTiO{sub 3} nanowires for visible light photocatalysis

Abstract

We have theoretically investigated the structural, electronic, and optical properties of perovskite SrTiO{sub 3} nanowires for use in visible light photocatalytic applications using pseudopotential density-functional theory calculations. The electronic structure calculations show that the band gap is modified in the SrTiO{sub 3} nanowires compared with that of the bulk. For TiO{sub 2}-terminated nanowires, the mid-band states induced by the combination of oxygen and strontium atoms on the surface lead to a shift in the valence band toward the conduction band without interference from the edge of the conduction band, which reduces the band gap. On the contrary, the electronic states induced by the combination of oxygen and strontium atoms on the surface of SrO-terminated nanowires lead to a shift in the conduction band toward the valence band. The calculated optical results indicate that the absorption edge of the nanowires shift towards the red-light region. These theoretical results suggest that perovskite SrTiO{sub 3} nanowires are promising candidates for use in visible light photocatalytic processes such as solar-assisted water splitting reactions.

Authors:
; ; ;  [1]
  1. State Key Laboratory of Optoelectronic Materials and Technologies, Institute of Optoelectronic and Functional Composite Materials, Nanotechnology Research Center, School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275, Guangdong (China)
Publication Date:
OSTI Identifier:
22089551
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 112; Journal Issue: 10; Other Information: (c) 2012 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 77 NANOSCIENCE AND NANOTECHNOLOGY; ABSORPTION; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ENERGY GAP; INTERFERENCE; OPTICAL PROPERTIES; OXYGEN; PEROVSKITE; PHOTOCATALYSIS; PHOTOCHEMISTRY; QUANTUM WIRES; STRONTIUM TITANATES; SURFACES; VISIBLE RADIATION; WATER

Citation Formats

Fu, Q., He, T., Li, J. L., and Yang, G. W. Band-engineered SrTiO{sub 3} nanowires for visible light photocatalysis. United States: N. p., 2012. Web. doi:10.1063/1.4767229.
Fu, Q., He, T., Li, J. L., & Yang, G. W. Band-engineered SrTiO{sub 3} nanowires for visible light photocatalysis. United States. doi:10.1063/1.4767229.
Fu, Q., He, T., Li, J. L., and Yang, G. W. Thu . "Band-engineered SrTiO{sub 3} nanowires for visible light photocatalysis". United States. doi:10.1063/1.4767229.
@article{osti_22089551,
title = {Band-engineered SrTiO{sub 3} nanowires for visible light photocatalysis},
author = {Fu, Q. and He, T. and Li, J. L. and Yang, G. W.},
abstractNote = {We have theoretically investigated the structural, electronic, and optical properties of perovskite SrTiO{sub 3} nanowires for use in visible light photocatalytic applications using pseudopotential density-functional theory calculations. The electronic structure calculations show that the band gap is modified in the SrTiO{sub 3} nanowires compared with that of the bulk. For TiO{sub 2}-terminated nanowires, the mid-band states induced by the combination of oxygen and strontium atoms on the surface lead to a shift in the valence band toward the conduction band without interference from the edge of the conduction band, which reduces the band gap. On the contrary, the electronic states induced by the combination of oxygen and strontium atoms on the surface of SrO-terminated nanowires lead to a shift in the conduction band toward the valence band. The calculated optical results indicate that the absorption edge of the nanowires shift towards the red-light region. These theoretical results suggest that perovskite SrTiO{sub 3} nanowires are promising candidates for use in visible light photocatalytic processes such as solar-assisted water splitting reactions.},
doi = {10.1063/1.4767229},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 10,
volume = 112,
place = {United States},
year = {2012},
month = {11}
}