Приказ основних података о документу
TEM and DFT Study of Basal-plane Inversion Boundaries in SnO2-doped ZnO
dc.creator | Ribić, Vesna | |
dc.creator | Recnik, Aleksander | |
dc.creator | Drazic, Goran | |
dc.creator | Podlogar, Matejka | |
dc.creator | Branković, Zorica | |
dc.creator | Branković, Goran | |
dc.date.accessioned | 2022-04-05T15:36:38Z | |
dc.date.available | 2022-04-05T15:36:38Z | |
dc.date.issued | 2021 | |
dc.identifier.issn | 0350-820X | |
dc.identifier.uri | http://rimsi.imsi.bg.ac.rs/handle/123456789/1471 | |
dc.description.abstract | In our recent study (Ribie et al. 2020) we reported the structure of inversion boundaries (IBs) in Sb2O3 -doped ZnO. Here, we focus on IBs that form in SnO2-doped ZnO. Using atomic resolution scanning transmission electron microscopy (STEM) methods we confirm that in SnO2-doped ZnO the IBs form in head-to-head configuration, where ZnO4 tetrahedra in both ZnO domains point towards the IB plane composed of a close packed layer of octahedrally coordinated Sn and Zn atoms. The in-plane composition is driven by the local charge balance, following Pauling's principle of electroneutrality for ionic crystals, according to which the average oxidation state of cations is 3+. To satisfy this condition, the cation ratio in the IB-layer is Sn4+ : Zn2+ =1:1. This was confirmed by concentric electron probe analysis employing energy dispersive spectroscopy (EDS) showing that Sn atoms occupy 0.504 +/- 0.039 of the IB layer, while the rest of the octahedral sites are occupied by Zn. IBs in SnO2-doped ZnO occur in the lowest energy, IB3 translation state with the cation sublattice expansion of Delta IB(zn-zn) of +91 pm with corresponding O-sublattice contraction Delta IB(O-O) of -46 pm. Based on quantitative HRTEM and HAADF-STEM analysis of in-plane ordering of Sn and Zn atoms, we identified two types of short-range distributions, (i) zigzag and (ii) stripe. Our density functional theory (DFT) calculations showed that the energy difference between the two arrangements is small (similar to 6 meV) giving rise to their alternation within the octahedral IB layer. As a result, cation ordering intermittently changes its type and the direction to maximize intrinsic entropy of the IB layer driven by the in-plane electroneutrality and 6-fold symmetry restrictions. A long-range in-plane disorder, as shown by our work would enhance quantum well effect to phonon scattering, while Zn2+ located in the IB octahedral sites, would modify the the bandgap, and enhance the in-plane conductivity and concentration of carriers. | en |
dc.publisher | Međunarodni Institut za nauku o sinterovanju, Beograd | |
dc.relation | NSC cluster at IJS (Ljubljana) | |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200053/RS// | |
dc.relation | Slovenian Research AgencySlovenian Research Agency - Slovenia [P2-0084, J1-9177] | |
dc.relation | SlovenianSerbian bilateral Projects [BI-RS/16-17-053, BI-RS/18-19-026] | |
dc.relation | European UnionEuropean Commission [823717 ESTEEM3] | |
dc.rights | openAccess | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source | Science of Sintering | |
dc.subject | Thermoelectrics | en |
dc.subject | Sn-doped ZnO | en |
dc.subject | Polarity engineering | en |
dc.subject | Optoelectronics | en |
dc.subject | Inversion domain boundary (IDB) | en |
dc.title | TEM and DFT Study of Basal-plane Inversion Boundaries in SnO2-doped ZnO | en |
dc.type | article | |
dc.rights.license | BY | |
dc.citation.epage | 252 | |
dc.citation.issue | 2 | |
dc.citation.other | 53(2): 237-252 | |
dc.citation.rank | M22 | |
dc.citation.spage | 237 | |
dc.citation.volume | 53 | |
dc.identifier.doi | 10.2298/SOS2102237R | |
dc.identifier.fulltext | http://rimsi.imsi.bg.ac.rs/bitstream/id/390/1468.pdf | |
dc.identifier.scopus | 2-s2.0-85110488912 | |
dc.identifier.wos | 000691836600008 | |
dc.type.version | publishedVersion |