Journal
JOURNAL OF SOLID STATE CHEMISTRY
Volume 198, Issue -, Pages 337-343Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2012.10.029
Keywords
TaON-based alloys; First-principles calculations on the electronic and optical properties; Visible-light responsive photocatalyst
Funding
- DOE [DE-EE0003174]
- NSF-EPS [EPS-1010674]
- NSF-MRSEC [DMR-0820521]
- Nebraska Research Initiative
- NCMN
- EPSCoR
- Office Of The Director [1010674] Funding Source: National Science Foundation
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TaON is considered as a potential candidate as a visible-light responsive photocatalyst. We report the results of ab initio studies of electronic structure of TaON-based alloys. Specifically, we show that the position of conduction and valence band can be modified by varying the oxygen and nitrogen concentrations in TaO1-xN1+x. We find that the band gap decreases monotonically with the increase of N/O ratio. The band gap energy is decreased in monoclinic TaON from near 2.3 eV to just over 1.7 eV (i.e., by 35%) when N/O ratio is increased from 3/5 to 5/3. Our calculations show that the band gap reduces in a series of experimentally fabricated alloys ZrTa3O5N3 -> TaON -> YTa7O7N8. The band gap reduction is mostly associated with the change in the position of the valence band due to the hybridization of N 2p states, while the conduction band consisting mostly of Ta 5d-states is not sensitive to N content. The calculated optical absorption spectra show reduction in the optical band gap with increasing N/O ratio. (C) 2012 Elsevier Inc. All rights reserved.
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