{"id":1434,"date":"2025-12-23T14:20:55","date_gmt":"2025-12-23T14:20:55","guid":{"rendered":"https:\/\/citations.tools.bio-logic.fr\/?p=1434"},"modified":"2025-12-23T14:20:55","modified_gmt":"2025-12-23T14:20:55","slug":"polaronic-and-electrochemical-signatures-in-group-ivb-ti-zr-hf-oxides-unified-skp-dft-insights-for-tunable-transport-in-energy-and-electronic-devices","status":"publish","type":"post","link":"https:\/\/citations.tools.bio-logic.fr\/?p=1434","title":{"rendered":"Polaronic and Electrochemical Signatures in Group IVB (Ti, Zr, Hf) Oxides: Unified SKP\u2013DFT Insights for Tunable Transport in Energy and Electronic Devices"},"content":{"rendered":"<h4>DOI:<\/h4>\n<p><a href=\"https:\/\/doi.org\/10.1002\/adfm.202509853\" target=\"_blank\" rel=\"noopener\">10.1002\/adfm.202509853<\/a><\/p>\n<h4>Authors:<\/h4>\n<p>Beatriz Moura Gomes, J Holtz, Marta L. Pinto, Maria Helena Braga<\/p>\n<h4>Abstract:<\/h4>\n<p>Abstract Understanding interfacial energetics and transport mechanisms in transition metal oxides is key to unlocking their potential in microelectronics, memory, and energy harvesting and storage. Here, a unified electrochemical potential scale is established for the group IVB oxides TiO 2 , ZrO 2 , and HfO 2 , combining spatially resolved scanning Kelvin probe microscopy with hybrid and density functional theory (DFT) simulations. These results show good agreement between DFT\u2010predicted absolute chemical potentials and experimental surface potentials across multiple electrode configurations and surface terminations. ZrO 2 exhibits unexpected emergent behavior under open\u2010circuit conditions, forming ordered potential patterns suggestive of internal charge separation and O \u03b4 \u207b transport. TiO 2 shows dynamic sensitivity to contact polarity and termination, while HfO 2 reveals elevated, orientation\u2010dependent potentials linked to spontaneous ferroelectricity. Complementary temperature\u2010dependent conductivity and Hall effect measurements expose thermally activated polaronic transport (Fr\u00f6hlich model), in all three oxides, including sharp transitions and topological conduction thresholds in HfO 2 . Simulated charge\u2013discharge cycles further demonstrate field\u2010tunable conductivity and mobility. These findings redefine these oxides as active electrochemical materials, not merely inert dielectrics, and provide a predictive framework for rational interface design in reconfigurable electronics and ion\u2013electron hybrid devices.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>DOI: 10.1002\/adfm.202509853 Authors: Beatriz Moura Gomes, J Holtz, Marta L. Pinto, Maria Helena Braga Abstract: Abstract Understanding interfacial energetics and transport mechanisms in transition metal oxides is key to unlocking their potential in microelectronics, memory, and energy harvesting and storage. Here, a unified electrochemical potential scale is established for the group IVB oxides TiO 2 [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[23],"tags":[],"class_list":["post-1434","post","type-post","status-publish","format-standard","hentry","category-secm470-scanning-electrochemical-workstation"],"_links":{"self":[{"href":"https:\/\/citations.tools.bio-logic.fr\/index.php?rest_route=\/wp\/v2\/posts\/1434","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/citations.tools.bio-logic.fr\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/citations.tools.bio-logic.fr\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/citations.tools.bio-logic.fr\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/citations.tools.bio-logic.fr\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=1434"}],"version-history":[{"count":0,"href":"https:\/\/citations.tools.bio-logic.fr\/index.php?rest_route=\/wp\/v2\/posts\/1434\/revisions"}],"wp:attachment":[{"href":"https:\/\/citations.tools.bio-logic.fr\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=1434"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/citations.tools.bio-logic.fr\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=1434"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/citations.tools.bio-logic.fr\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=1434"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}