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• W2569238401 abstract "A multiscale computational study is performed to investigate how electronic structure, optical transitions, and terminal characteristics of nanostructured ZnO/MgO disk-in-wire emitters are governed by an intricate coupling of size-quantization, atomicity, and built-in structural and polarization fields. As for the models, an 8-band sp3 (with spin) atomistic tight-binding basis set was used to construct the Hamiltonian of the device in wurtzite crystal symmetry. Strain and the associated distortions of bond directions and bond lengths were modeled via the valence force-field (VFF) molecular mechanics framework. Specifically, in this work, a recently proposed ab initio based diameter-dependent model for the piezoelectric fields was implemented, which, as compared to the conventional diameter-independent model, was found to curb the influence of spontaneous (pyroelectric) polarization significantly. This particular finding is further illustrated through the calculation of electronic bandgap and localization of wavefunctions, optical emission characteristics, and the internal quantum efficiency of the device." @default.
• W2569238401 created "2017-01-13" @default.
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• W2569238401 date "2017-03-01" @default.
• W2569238401 modified "2023-10-10" @default.
• W2569238401 title "Diameter dependent polarization in ZnO/MgO disk-in-wire emitters: Multiscale modeling of optical quantum efficiency" @default.
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• W2569238401 doi "https://doi.org/10.1016/j.spmi.2016.12.050" @default.
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