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Title: Insulating titanium oxynitride for visible light photocatalysis

Journal Article · · Physical Review. B
 [1];  [2];  [3];  [4];  [5];  [5];  [6]
  1. Tokyo Inst. of Technology (Japan). Dept. of Physics; Tokyo Inst. of Technology (Japan). International Education and Research Center of Science; Univ. of California, Berkeley, CA (United States). Dept. of Physics
  2. Univ. of Texas, Austin, TX (United States). Center for Computational Materials, Inst. for Computational Engineering and Sciences
  3. Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division; Univ. of California, Riverside, CA (United States). Dept. of Mechanical Engineering, Materials Science and Engineering
  4. Univ. of Texas, Austin, TX (United States). Center for Computational Materials, Inst. for Computational Engineering and Sciences; Univ. of Texas, Austin, TX (United States). Dept. of Chemical Engineering; Univ. of Texas, Austin, TX (United States). Dept. of Physics
  5. Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
  6. Tokyo Inst. of Technology (Japan). Dept. of Physics; Tokyo Inst. of Technology (Japan). Advanced Research Center for Quantum Physics and Nanoscience; Tokyo Inst. of Technology (Japan). Materials Research Center for Element Strategy
+ Show Author Affiliations

We propose insulating titanium oxynitrides Tin N2 O2n - 3 as promising water-splitting photocatalytic materials in the visible light range. Using first-principles many-body perturbation theory based on the GW approximation, we show that corundum-type Ti2 N2 O (an example Tin N2 O2n - 3 compound with n = 2 ) has a smaller band gap of about 2.5 eV, which is more suitable to absorb visible light, compared to other Ti-based oxides such as TiO2 and SrTiO3 with a band gap of more than 3 eV. Band-gap reduction in Ti2 N2 O is caused by an upward shift of the valence band (negative shift to the oxidation potential of H2O to O2 ) due to the presence of nitrogen 2 p states. The conduction band is dominated by Ti 3 d states and the conduction-band minimum is nearly unchanged. As a result, the band-edge potentials of Ti2 N2 O are better aligned to the water reduction and oxidation levels. Our theoretical predictions provide useful insights for the discovery of efficient visible-light-driven photocatalysts for water splitting.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
DOE Contract Number:
AC02-05CH11231; FG02-06ER46286
OSTI ID:
1542456
Journal Information:
Physical Review. B, Vol. 99, Issue 7; ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

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