Toward an Understanding of Intermediate- and Short-Range Defects in ZnO Single Crystals. A Combined Experimental and Theoretical Study
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Other documents of the author: Lima, R. C.; Macario, L .R.; Espinosa, J. W. M.; Longo, V. M.; Erlo, R.; Marana, N. L.; Sambrano, Julio; Dos Santos, M. L.; De Moura, Ana Paula; Pizani, Paulo Sergio; Andres, Juan; Longo, Elson; Varela, José A.
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Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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http://dx.doi.org/10.1021/jp8022474 |
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Title
Toward an Understanding of Intermediate- and Short-Range Defects in ZnO Single Crystals. A Combined Experimental and Theoretical StudyAuthor (s)
Date
2008-07Publisher
American Chemical SocietyISSN
1089-5639Bibliographic citation
The Journal of Physical Chemistry A, 112, 38, p. 8970–8978Type
info:eu-repo/semantics/articlePublisher version
http://pubs.acs.org/doi/abs/10.1021/jp8022474Version
info:eu-repo/semantics/publishedVersionSubject
Abstract
A joint use of experimental and theoretical techniques allows us to understand the key role of intermediate- and short-range defects in the structural and electronic properties of ZnO single crystals obtained by means ... [+]
A joint use of experimental and theoretical techniques allows us to understand the key role of intermediate- and short-range defects in the structural and electronic properties of ZnO single crystals obtained by means of both conventional hydrothermal and microwave-hydrothermal synthesis methods. X-ray diffraction, Raman spectra, photoluminescence, scanning electronic and transmission electron microscopies were used to characterize the thermal properties, crystalline and optical features of the obtained nano and microwires ZnO structures. In addition, these properties were further investigated by means of two periodic models, crystalline and disordered ZnO wurtzite structure, and first principles calculations based on density functional theory at the B3LYP level. The theoretical results indicate that the key factor controlling the electronic behavior can be associated with a symmetry breaking process, creating localized electronic levels above the valence band. [-]
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- QFA_Articles [813]