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Title: Optical properties of Mg-doped VO{sub 2}: Absorption measurements and hybrid functional calculations

Abstract

Mg-doped VO{sub 2} thin films with thermochromic properties were made by reactive DC magnetron co-sputtering onto heated substrates, and spectral absorption was recorded at room temperature in the 0.5 < h{omega} < 3.5 eV energy range. Clear evidence was found for a widening of the main band gap from 1.67 to 2.32 eV as the Mg/(V + Mg) atomic ratio went from zero to 0.19, thereby significantly lowering the luminous absorption. This technologically important effect could be reconciled with spin-polarized density functional theory calculations using the Heyd-Scuseria-Ernzerhof [Heyd et al., J. Chem. Phys. 118, 8207 (2003); ibid. 124, 219906 (2006)] hybrid functional. Specifically, the calculated luminous absorptance decreased when the Mg/(V + Mg) ratio was increased from 0.125 to 0.250.

Authors:
 [1]; ; ;  [2]; ;  [3];  [1];  [4]
  1. Department of Chemistry, Angstroem Laboratory, Uppsala University, P.O. Box 538, SE-75121 Uppsala (Sweden)
  2. Department of Engineering Sciences, Angstroem Laboratory, Uppsala University, P.O. Box 534, SE-75121 Uppsala (Sweden)
  3. Department of Physics and Astronomy, Angstroem Laboratory, Uppsala University, P.O. Box 516, SE-75120 Uppsala (Sweden)
  4. (KTH), Roslagstullsbacken 15, SE-10691 Stockholm (Sweden)
Publication Date:
OSTI Identifier:
22089510
Resource Type:
Journal Article
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 101; Journal Issue: 20; Other Information: (c) 2012 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0003-6951
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ABSORPTION; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; MAGNESIUM ADDITIONS; MAGNETRONS; OPTICAL PROPERTIES; SPIN ORIENTATION; SPUTTERING; SUBSTRATES; TEMPERATURE RANGE 0273-0400 K; THIN FILMS; VANADIUM OXIDES; VISIBLE SPECTRA

Citation Formats

Hu Shuanglin, Li, S.-Y., Granqvist, C. G., Niklasson, G. A., Ahuja, R., Scheicher, R. H., Hermansson, K., and Department of Theoretical Chemistry, Royal Institute of Technology. Optical properties of Mg-doped VO{sub 2}: Absorption measurements and hybrid functional calculations. United States: N. p., 2012. Web. doi:10.1063/1.4766167.
Hu Shuanglin, Li, S.-Y., Granqvist, C. G., Niklasson, G. A., Ahuja, R., Scheicher, R. H., Hermansson, K., & Department of Theoretical Chemistry, Royal Institute of Technology. Optical properties of Mg-doped VO{sub 2}: Absorption measurements and hybrid functional calculations. United States. doi:10.1063/1.4766167.
Hu Shuanglin, Li, S.-Y., Granqvist, C. G., Niklasson, G. A., Ahuja, R., Scheicher, R. H., Hermansson, K., and Department of Theoretical Chemistry, Royal Institute of Technology. Mon . "Optical properties of Mg-doped VO{sub 2}: Absorption measurements and hybrid functional calculations". United States. doi:10.1063/1.4766167.
@article{osti_22089510,
title = {Optical properties of Mg-doped VO{sub 2}: Absorption measurements and hybrid functional calculations},
author = {Hu Shuanglin and Li, S.-Y. and Granqvist, C. G. and Niklasson, G. A. and Ahuja, R. and Scheicher, R. H. and Hermansson, K. and Department of Theoretical Chemistry, Royal Institute of Technology},
abstractNote = {Mg-doped VO{sub 2} thin films with thermochromic properties were made by reactive DC magnetron co-sputtering onto heated substrates, and spectral absorption was recorded at room temperature in the 0.5 < h{omega} < 3.5 eV energy range. Clear evidence was found for a widening of the main band gap from 1.67 to 2.32 eV as the Mg/(V + Mg) atomic ratio went from zero to 0.19, thereby significantly lowering the luminous absorption. This technologically important effect could be reconciled with spin-polarized density functional theory calculations using the Heyd-Scuseria-Ernzerhof [Heyd et al., J. Chem. Phys. 118, 8207 (2003); ibid. 124, 219906 (2006)] hybrid functional. Specifically, the calculated luminous absorptance decreased when the Mg/(V + Mg) ratio was increased from 0.125 to 0.250.},
doi = {10.1063/1.4766167},
journal = {Applied Physics Letters},
issn = {0003-6951},
number = 20,
volume = 101,
place = {United States},
year = {2012},
month = {11}
}