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Title: Theoretical band energetics of Ba(M{sub 0.5}Sn{sub 0.5})O{sub 3} for solar photoactive applications

Abstract

We report here a comparative study of the theoretically calculated electronic structures of cubic BaSnO{sub 3} and cubic Ba(M{sub 0.5}Sn{sub 0.5})O{sub 3} with M=Ti, V, Cr, Zr, Ce, and Pb, the tetravalent metal ions, to explore their possible efficacy for the visible light photocatalysis and solar energy conversion. We performed the calculations within the framework of density functional theory by using WIEN97 code. The 3d orbitals of Ti, V, and Cr, 4d of Zr, and the 4f and 6s orbitals of Ce and Pb, respectively, contributed to the bottom of the conduction band for narrowing of the band gap of cubic BaSnO{sub 3}. Calculation of the frequency dependent absorption coefficient I({omega}) of Ba(M{sub 0.5}Sn{sub 0.5})O{sub 3} indicated that among the transition metal (Ti, V, Cr, and Zr) doped systems, Cr has comparatively higher visible absorption efficiency, whereas among other metal (Pb and Ce) systems, Pb showed significant absorption coefficient in low energy range (E{<=}2 eV). The comparison of the computed optical absorption coefficients shows that the Ba(M{sub 0.5}Sn{sub 0.5})O{sub 3} systems can be arranged with respect to M as (i) Cr>V>Ti among first row transition metals and (ii) Pb>Ce>Zr among rest of tetravalent metals, in decreasing order of photoresponse towardsmore » low energy photons (E{<=}2.5 eV)« less

Authors:
; ;  [1]
  1. Eco-friendly Catalysis and Energy Laboratory (NRL), Department of Chemical Engineering, Pohang University of Science and Technology, Pohang 790-784 (Korea, Republic of)
Publication Date:
OSTI Identifier:
20884953
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 100; Journal Issue: 12; Other Information: DOI: 10.1063/1.2401040; (c) 2006 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:
36 MATERIALS SCIENCE; ABSORPTION; BARIUM COMPOUNDS; CERIUM COMPOUNDS; CHROMIUM COMPOUNDS; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; ENERGY GAP; FREQUENCY DEPENDENCE; LEAD COMPOUNDS; PHOTOCATALYSIS; SOLAR ENERGY CONVERSION; TIN OXIDES; TITANIUM COMPOUNDS; VANADIUM COMPOUNDS; VISIBLE RADIATION; VISIBLE SPECTRA; ZIRCONIUM COMPOUNDS

Citation Formats

Borse, Pramod H, Lee, Jae S, Kim, Hyun G, and Busan Center, Korea Basic Science Institute, Busan 609-735. Theoretical band energetics of Ba(M{sub 0.5}Sn{sub 0.5})O{sub 3} for solar photoactive applications. United States: N. p., 2006. Web. doi:10.1063/1.2401040.
Borse, Pramod H, Lee, Jae S, Kim, Hyun G, & Busan Center, Korea Basic Science Institute, Busan 609-735. Theoretical band energetics of Ba(M{sub 0.5}Sn{sub 0.5})O{sub 3} for solar photoactive applications. United States. https://doi.org/10.1063/1.2401040
Borse, Pramod H, Lee, Jae S, Kim, Hyun G, and Busan Center, Korea Basic Science Institute, Busan 609-735. 2006. "Theoretical band energetics of Ba(M{sub 0.5}Sn{sub 0.5})O{sub 3} for solar photoactive applications". United States. https://doi.org/10.1063/1.2401040.
@article{osti_20884953,
title = {Theoretical band energetics of Ba(M{sub 0.5}Sn{sub 0.5})O{sub 3} for solar photoactive applications},
author = {Borse, Pramod H and Lee, Jae S and Kim, Hyun G and Busan Center, Korea Basic Science Institute, Busan 609-735},
abstractNote = {We report here a comparative study of the theoretically calculated electronic structures of cubic BaSnO{sub 3} and cubic Ba(M{sub 0.5}Sn{sub 0.5})O{sub 3} with M=Ti, V, Cr, Zr, Ce, and Pb, the tetravalent metal ions, to explore their possible efficacy for the visible light photocatalysis and solar energy conversion. We performed the calculations within the framework of density functional theory by using WIEN97 code. The 3d orbitals of Ti, V, and Cr, 4d of Zr, and the 4f and 6s orbitals of Ce and Pb, respectively, contributed to the bottom of the conduction band for narrowing of the band gap of cubic BaSnO{sub 3}. Calculation of the frequency dependent absorption coefficient I({omega}) of Ba(M{sub 0.5}Sn{sub 0.5})O{sub 3} indicated that among the transition metal (Ti, V, Cr, and Zr) doped systems, Cr has comparatively higher visible absorption efficiency, whereas among other metal (Pb and Ce) systems, Pb showed significant absorption coefficient in low energy range (E{<=}2 eV). The comparison of the computed optical absorption coefficients shows that the Ba(M{sub 0.5}Sn{sub 0.5})O{sub 3} systems can be arranged with respect to M as (i) Cr>V>Ti among first row transition metals and (ii) Pb>Ce>Zr among rest of tetravalent metals, in decreasing order of photoresponse towards low energy photons (E{<=}2.5 eV)},
doi = {10.1063/1.2401040},
url = {https://www.osti.gov/biblio/20884953}, journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 12,
volume = 100,
place = {United States},
year = {2006},
month = {12}
}