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Structure and ionic conduction enhancement mechanisms at CeO2/SrTiO3 heterointerfaces

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jats:pFluorite-perovskite heterointerfaces garner great interest for enhanced ionic conductivity for application in electronic and energy devices. However, the origin of observed enhanced ionic conductivity as well as the details of the atomic structure at these interfaces remain elusive. Here, systematic, multi-stoichiometry computational searches and experimental investigations are performed to obtain stable and exact atomic structures of interfaces between CeO2 and SrTiO3—two archetypes of the corresponding structural families. Local reconstructions take place at the interface because of mismatched lattices. TiO2 terminated SrTiO3 causes a buckled rock salt CeO interface layer to emerge. In contrast, SrO terminated SrTiO3 maintains the fluorite structure at the interface compensated by a partially occupied anion lattice. Moderate enhancement in oxygen diffusion is found along the interface by simulations, yet evidence to support further significant enhancement is lacking. Our findings demonstrate the control of interface termination as an effective pathway to achieve desired device performance.</jats:p>



34 Chemical Sciences, 3406 Physical Chemistry, 7 Affordable and Clean Energy

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Applied Physics Reviews

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AIP Publishing
Engineering and Physical Sciences Research Council (EP/L011700/1)
Engineering and Physical Sciences Research Council (EP/N004272/1)
Engineering and Physical Sciences Research Council (EP/P007767/1)
European Commission Horizon 2020 (H2020) Future and Emerging Technologies (FET) (101017709)
Royal Academy of Engineering (RAEng) (CiET1819\24)
European Commission Horizon 2020 (H2020) ERC (882929)
Engineering and Physical Sciences Research Council (EP/J010863/2)
Engineering and Physical Sciences Research Council (EP/P020259/1)
China Scholarship Council and Cambridge Commonwealth, European and International Trust, Beijing Institute of Technology Research Fund Program for Young Scholars, Royal Society Wolfson Research Merit award, Royal Academy of Engineering (Grant No. CiET1819_24), the H2020-FETPROACT-2020-2 grant EPISTORE, 10101017709, and the ERC grant, EU-H2020-ERC-ADG # 882929, Basic Science Center Project of NSFC (51788104) and National Natural Science Foundation of China (51525102), National Natural Science Foundation of China (Grant No. 52102177), the National Natural Science Foundation of Jiangsu Province (Grant No. BK20210313), and Top-notch Academic Programs Project of Jiangsu Higher Education Institutions (TAPP), Central Universities (Grant No. NS2023057 and NI2023001) and the support from the Jiangsu Specially-Appointed Professor Program