TEM and DFT study of basal-plane inversion boundaries in SnO2-doped ZnO
نویسندگان
چکیده
In our recent study (Ribic et al. 2020) we reported the structure of inversion boundaries (IBs) in Sb2O3-doped ZnO. Here, focus on IBs that form SnO2-doped Using atomic resolution scanning transmission electron microscopy (STEM) methods confirm ZnO head-to-head configuration, where ZnO4 tetrahedra both domains point towards IB plane composed a close-packed layer octahedrally coordinated Sn and Zn atoms. The in-plane composition is driven by local charge balance, following Pauling's principle electroneutrality for ionic crystals, according to which average oxidation state cations 3+. To satisfy this condition, cation ratio IB-layer Sn4+: Zn2+=1:1. This was confirmed concentric probe analysis employing energy dispersive spectroscopy (EDS) showing atoms occupy 0.504 ? 0.039 layer, while rest octahedral sites are occupied Zn. occur lowest energy, IB3 translation with sublattice expansion ?IB(Zn-Zn) +91 pm corresponding O-sublattice contraction ?IB(O-O) -46 pm. Based quantitative HRTEM HAADF-STEM ordering atoms, identified two types short-range distributions, (i) zigzag (ii) stripe. Our density functional theory (DFT) calculations showed difference between arrangements small (~6 meV) giving rise their alternation within layer. As result, intermittently changes its type direction maximize intrinsic entropy 6-fold symmetry restrictions. A long-range disorder, as shown work would enhance quantum well effect phonon scattering, Zn2+ located sites, modify bandgap, conductivity concentration carriers. Keywords
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ژورنال
عنوان ژورنال: Science of Sintering
سال: 2021
ISSN: ['0350-820X', '1820-7413']
DOI: https://doi.org/10.2298/sos2102237r