Electronic and optical properties of TaO{sub 1-x}N{sub 1+x}-based alloys
- Department of Physics, University of Nebraska at Omaha, Omaha, NE 68182 (United States)
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 TaO{sub 1-x}N{sub 1+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 ZrTa{sub 3}O{sub 5}N{sub 3}{yields}TaON{yields}YTa{sub 7}O{sub 7}N{sub 8}. 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. - Graphical abstract: Band gap energy of TaO{sub 1-x}N{sub 1+x} as a function of N/O ratio. Highlights: Black-Right-Pointing-Pointer The electronic and optical properties of TaON-based alloys are studied using DFT. Black-Right-Pointing-Pointer The position of conduction and valence bands can be modified by varying N/O ratio. Black-Right-Pointing-Pointer The band gap decreases monotonically with the increase of N/O ratio in TaO{sub 1-x}N{sub 1+x}. Black-Right-Pointing-Pointer The band gap reduces in a series of fabricated alloys ZrTa{sub 3}O{sub 5}N{sub 3}{yields}TaON{yields}YTa{sub 7}O{sub 7}N{sub 8}. Black-Right-Pointing-Pointer The optical band gap decreases with the increase of N/O ratio.
- OSTI ID:
- 22150037
- Journal Information:
- Journal of Solid State Chemistry, Vol. 198; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
Similar Records
Thermoelectric properties and impedance spectroscopy of polycrystalline samples of the beta-gallia rutile intergrowth, (Ga,In){sub 4}(Sn,Ti){sub 5}O{sub 16}
First-principles calculations of the electronic structure and optical properties of K{sub 1-x}Na{sub x}TaO{sub 3} (x=0, 0.25, 0.5, 0.75, 1)