Spatial distribution of neutral oxygen vacancies on ZnO nanowire surfaces: An investigation combining confocal microscopy and first principles calculations
By Kin Mun Wong, S. M. Alay-e-Abbas, Yaoguo Fang, A. Shaukat, Y. Lei. 2013
265 citations recorded by the source corpus.
mechanism behind the green emission spectral intensity and the characteristics of an individual ZnO NW. The highly accurate density functional theory (DFT)-based full-potential linearized augmented plane-wave plus local orbitals (FP-LAPW þ lo) method is used to compute the defect formation energy (DFE) of the SSs. Previously, using these SS models, it was demonstrated through the FP-LAPW + lo method that in the presence of oxygen vacancies at the (0001) surface, the phase transformation of the SSs in the graphite-like structure to the wurtzite lattice structure will occur even if the thickness of the graphite-like SSs are equal to or less than 4 atomic graphite-like layers [Wong et al., J. Appl. Phys. 113, 014304 (2013)]. The spatial profile of the neutral VO DFEs from the DFT calculations along the ZnO [0001] and [10 � directions is found to reasonably explain the spatial profile of the measured confocal luminescence intensity on these surfaces, leading to the conclusion that the green emission spectra of the NWs likely originate from neutral oxygen vacancies. Another significant result is that the variation in the calculated DFE along the ZnO [0001] and [10 � directions shows different behaviors owing to the non-polar and polar nature of these SSs. These results are important for tuning and understanding the variations in the optical response of ZnO NW-based devices in different geometric configurations. V C 2013 Author(s). All article
Subfields: Electronic, Optical and Magnetic Materials, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/07ae6d49b49b3f5328c25efe7af2ddd6a0acb4c6
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In Materials Chemistry
Citations in the corpus
- Electronic, optical and thermoelectric investigations of Zintl phase AE3AlAs3 (AE = Sr, Ba): First-principles calculations (2018, methodology): “The electronic band structures were calculated using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) as implemented in WIEN2k code [13].”