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First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors

Arthur De Vos UGent, Kurt Lejaeghere UGent, Danny Vanpoucke, Jonas Joos UGent, Philippe Smet UGent and Karen Hemelsoet UGent (2016) INORGANIC CHEMISTRY. 55(5). p.2402-2412
abstract
Zinc gallate doped with chromium is a recently developed near-infrared emitting persistent phosphor, which is now extensively studied for in vivo bioimaging and security applications. The precise mechanism of this persistent luminescence relies on defects, in particular, on antisite defects and antisite pairs. A theoretical model combining the solid host, the dopant, and/or antisite defects is constructed to elucidate the mutual interactions in these complex materials. Energies of formation as well as dopant, and defect energies are calculated through density-functional theory simulations of large periodic supercells. The calculations support the chromium substitution on the slightly distorted octahedrally coordinated gallium site, and additional energy levels are introduced in the band gap of the host. Antisite pairs are found to be energetically favored over isolated antisites due to significant charge compensation as shown by calculated Hirshfeld-I charges. Significant structural distortions are found around all antisite defects. The local Cr surrounding is mainly distorted due to a Zn-Ga antisite. The stability analysis reveals that the distance between both antisites dominates the overall stability picture of the material containing the Cr dopant and an antisite pair. The findings are further rationalized using calculated densities of states and Hirshfeld-I charges.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
EXTENDING HIRSHFELD-I, DENSITY-FUNCTIONAL THEORY, AUGMENTED-WAVE METHOD, DOPED ZINC GALLATE, PERIODIC MATERIALS, HIGH-BRIGHTNESS, VISIBLE-LIGHT, MN4+ EMISSION, LUMINESCENCE, ELECTRON
journal title
INORGANIC CHEMISTRY
volume
55
issue
5
pages
2402 - 2412
Web of Science type
Article
Web of Science id
000371753500050
JCR category
CHEMISTRY, INORGANIC & NUCLEAR
JCR impact factor
4.857 (2016)
JCR rank
4/46 (2016)
JCR quartile
1 (2016)
ISSN
0020-1669
DOI
10.1021/acs.inorgchem.5b02805
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
7171939
handle
http://hdl.handle.net/1854/LU-7171939
date created
2016-04-01 11:12:15
date last changed
2018-01-29 12:12:38
@article{7171939,
  abstract     = {Zinc gallate doped with chromium is a recently developed near-infrared emitting persistent phosphor, which is now extensively studied for in vivo bioimaging and security applications. The precise mechanism of this persistent luminescence relies on defects, in particular, on antisite defects and antisite pairs. A theoretical model combining the solid host, the dopant, and/or antisite defects is constructed to elucidate the mutual interactions in these complex materials. Energies of formation as well as dopant, and defect energies are calculated through density-functional theory simulations of large periodic supercells. The calculations support the chromium substitution on the slightly distorted octahedrally coordinated gallium site, and additional energy levels are introduced in the band gap of the host. Antisite pairs are found to be energetically favored over isolated antisites due to significant charge compensation as shown by calculated Hirshfeld-I charges. Significant structural distortions are found around all antisite defects. The local Cr surrounding is mainly distorted due to a Zn-Ga antisite. The stability analysis reveals that the distance between both antisites dominates the overall stability picture of the material containing the Cr dopant and an antisite pair. The findings are further rationalized using calculated densities of states and Hirshfeld-I charges.},
  author       = {De Vos, Arthur and Lejaeghere, Kurt and Vanpoucke, Danny and Joos, Jonas and Smet, Philippe and Hemelsoet, Karen},
  issn         = {0020-1669},
  journal      = {INORGANIC CHEMISTRY},
  keyword      = {EXTENDING HIRSHFELD-I,DENSITY-FUNCTIONAL THEORY,AUGMENTED-WAVE METHOD,DOPED ZINC GALLATE,PERIODIC MATERIALS,HIGH-BRIGHTNESS,VISIBLE-LIGHT,MN4+ EMISSION,LUMINESCENCE,ELECTRON},
  language     = {eng},
  number       = {5},
  pages        = {2402--2412},
  title        = {First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors},
  url          = {http://dx.doi.org/10.1021/acs.inorgchem.5b02805},
  volume       = {55},
  year         = {2016},
}

Chicago
De Vos, Arthur, Kurt Lejaeghere, Danny Vanpoucke, Jonas Joos, Philippe Smet, and Karen Hemelsoet. 2016. “First-principles Study of Antisite Defect Configurations in ZnGa2O4:Cr Persistent Phosphors.” Inorganic Chemistry 55 (5): 2402–2412.
APA
De Vos, Arthur, Lejaeghere, K., Vanpoucke, D., Joos, J., Smet, P., & Hemelsoet, K. (2016). First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors. INORGANIC CHEMISTRY, 55(5), 2402–2412.
Vancouver
1.
De Vos A, Lejaeghere K, Vanpoucke D, Joos J, Smet P, Hemelsoet K. First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors. INORGANIC CHEMISTRY. 2016;55(5):2402–12.
MLA
De Vos, Arthur, Kurt Lejaeghere, Danny Vanpoucke, et al. “First-principles Study of Antisite Defect Configurations in ZnGa2O4:Cr Persistent Phosphors.” INORGANIC CHEMISTRY 55.5 (2016): 2402–2412. Print.