X-ray absorption spectroscopy; density functional theory; excitonic propagation; interfacial orbital hybridization; oxide heterostructures; spectroscopic ellipsometry; Density-functional-theory; Excitonics; Orbital hybridization; Orbitals; SrTiO 3; Synthesised; Materials Science (all); Engineering (all); Physics and Astronomy (all)
Abstract :
[en] The interaction of atomic orbitals at the interface of perovskite oxide heterostructures has been investigated for its profound impact on the band structures and electronic properties, giving rise to unique electronic states and a variety of tunable functionalities. In this study, we conducted an extensive investigation of the optical and electronic properties of epitaxial NdNiO3 synthesized on a series of single-crystal substrates. Unlike nanofilms synthesized on other substrates, NdNiO3 on SrTiO3 (NNO/STO) gives rise to a unique band structure featuring an additional unoccupied band situated above the Fermi level. Our comprehensive investigation, which incorporated a wide array of experimental techniques and density functional theory calculations, revealed that the emergence of the interfacial band structure is primarily driven by orbital hybridization between the Ti 3d orbitals of the STO substrate and the O 2p orbitals of the NNO thin film. Furthermore, exciton peaks have been detected in the optical spectra of the NNO/STO film, attributable to the pronounced electron-electron (e-e) and electron-hole (e-h) interactions propagating from the STO substrate into the NNO film. These findings underscore the substantial influence of interfacial orbital hybridization on the electronic structure of oxide thin films, thereby offering key insights into tuning their interfacial properties.
Disciplines :
Physics
Author, co-author :
Chen, Mingyao; Shanghai Key Laboratory of High Temperature Superconductors, Department of Physics, Shanghai University, Shanghai 200444, China
Liu, Huimin; Shanghai Key Laboratory of High Temperature Superconductors, Department of Physics, Shanghai University, Shanghai 200444, China
He, Xu ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Li, Minjuan; Shanghai Key Laboratory of High Temperature Superconductors, Department of Physics, Shanghai University, Shanghai 200444, China
Tang, Chi Sin ; Shanghai Key Laboratory of High Temperature Superconductors, Department of Physics, Shanghai University, Shanghai 200444, China ; Singapore Synchrotron Light Source (SSLS), National University of Singapore, Singapore 117603, Singapore
Sun, Mengxia ; Shanghai Key Laboratory of High Temperature Superconductors, Department of Physics, Shanghai University, Shanghai 200444, China
Koirala, Krishna Prasad; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, United States
Bowden, Mark E ; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, United States
Li, Yangyang ; School of Physics, Shandong University, Jinan, Shandong 250100, China
Liu, Xiongfang; Shanghai Key Laboratory of High Temperature Superconductors, Department of Physics, Shanghai University, Shanghai 200444, China
Zhou, Difan; Shanghai Key Laboratory of High Temperature Superconductors, Department of Physics, Shanghai University, Shanghai 200444, China
Sun, Shuo ; Shanghai Key Laboratory of High Temperature Superconductors, Department of Physics, Shanghai University, Shanghai 200444, China
Breese, Mark B H; Singapore Synchrotron Light Source (SSLS), National University of Singapore, Singapore 117603, Singapore ; Department of Physics, Faculty of Science, National University of Singapore, Singapore 117542, Singapore
Cai, Chuanbing; Shanghai Key Laboratory of High Temperature Superconductors, Department of Physics, Shanghai University, Shanghai 200444, China
Wang, Le ; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, United States
Du, Yingge ; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, United States
Wee, Andrew T S ; Department of Physics, Faculty of Science, National University of Singapore, Singapore 117542, Singapore ; Centre for Advanced 2D Materials and Graphene Research, National University of Singapore, Singapore 117546, Singapore
Yin, Xinmao ; Shanghai Key Laboratory of High Temperature Superconductors, Department of Physics, Shanghai University, Shanghai 200444, China
NUS - National University of Singapore F.R.S.-FNRS - Fonds de la Recherche Scientifique NSCF - National Natural Science Foundation of China Chinese Academy of Sciences
Funding text :
The authors would like to acknowledge the Singapore Synchrotron Light Source for providing the facility necessary for conducting the research. The Laboratory is a National Research Infrastructure under the National Research Foundation, Singapore. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not reflect the views of National Research Foundation, Singapore. This work was supported by the National Natural Science Foundation of China (Grant Nos. 52172271, 12374378, and 52307026); the National Key R&D Program of China (Grant No. 2022YFE03150200); Shanghai Science and Technology Innovation Program (Grant No. 22511100200); and the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB25000000). XRD and STEM measurements along with the corresponding analysis and manuscript writing were supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Division of Materials Sciences and Engineering, Synthesis and Processing Science Program, under Award #10122. C.S.T acknowledges the support from the NUS Emerging Scientist Fellowship. X.H. acknowledges the financial support from F.R.S.-FNRS Belgium through the PDR project PROMOSPAN (Grant No. T.0107.20).
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