Screened Coulomb Hybrid Density Functional Investigation of Oxygen Point\n Defects on ZnO Nanowires

2018/02/28 by Veysel Çelik, Çelik, Veysel, Ersen Mete +1
Engineering · Materials Science · #FOS: Physical sciences #Ga2O3 and related materials #Gas Sensing Nanomaterials and Sensors #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Strongly Correlated Electrons (cond-mat.str-el) #ZnO doping and properties

paper · pdf · doi:10.48550/arxiv.1802.10334

openalex publication_date 2018/02/28 · openalex created_date 2022/10/02 · openalex updated_date 2026/07/28

Abstract

In this study, oxygen vacancies and adatoms have been considered on the\nsurface of both hexagonal and triangular ZnO nanowires. Their effect on the\nelectronic structure and optical spectra of the nanowires have been\ninvestigated using the exact exchange hybrid density functional theory\ncalculations. A surface oxygen vacancy gives rise to appearance of a band gap\nstate at almost 0.7 eV above the valence band of the both types of the\nnanowires while an oxygen adatom show bulk-like electronic properties. A shape\ndependence is also indicated by the calculated physical quantities of oxygen\nrelated point defects on ZnO nanowires.\n

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