Screened Coulomb hybrid density functional investigation of oxygen point defects on ZnO nanowires
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Tarih
2018
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In this study, oxygen vacancies and adatoms have been considered on the surface of both hexagonal anssd triangular ZnO nanowires. Their effect on the electronic structure and optical spectra of the nanowires have been investigated using the exact exchange hybrid density functional theory calculations. A surface oxygen vacancy gives rise to appearance of a band gap state at almost 0.7 eV above the valence band of the both types of the nanowires while an oxygen adatom show bulk-like electronic properties. A shape dependence is also indicated by the calculated physical quantities of oxygen related point defects on ZnO nanowires. (C) 2018 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Kaynak
Computational Condensed Matter
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
16
