Uncovering an Interfacial Band Resulting from Orbital Hybridization in Nickelate Heterostructures

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 NdNiO<sub>3</sub> synthesized on a series of single-crystal substrates. Unlike nanofilms synthesized on other substrates, NdNiO<sub>3</sub> on SrTiO<sub>3</sub> (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.

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Publication Details

Journal
ACS Nano
Published
2024-09-26
DOI
https://doi.org/10.1021/acsnano.4c09921
Citations
6
Primary Topic
Electronic and Structural Properties of Oxides
Type
article
Field-Weighted Citation Impact
0.70

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article

Uncovering an Interfacial Band Resulting from Orbital Hybridization in Nickelate Heterostructures

Chi Sin Tang, Minjuan Li, Mengxia Sun, Yingge Du et al.
6 citations
ACS Nano
Electronic and Structural Properties of Oxides
0.70
article

Uncovering an Interfacial Band Resulting from Orbital Hybridization in Nickelate Heterostructures

Chi Sin Tang, Minjuan Li, Mengxia Sun, Yingge Du, Xinmao Yin, Krishna Prasad Koirala, Difan Zhou, Mark Bowden, Shuo Sun, Mark B. H. Breese, Andrew T. S. Wee, Huimin Liu, Le Wang, Yangyang Li, Xu He, Mingyao Chen, Chuanbing Cai, Xiongfang Liu
article en
6 citations

Abstract

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 NdNiO<sub>3</sub> synthesized on a series of single-crystal substrates. Unlike nanofilms synthesized on other substrates, NdNiO<sub>3</sub> on SrTiO<sub>3</sub> (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.

ACS NanoVol. 18(40)
Shanghai University (CN), Pacific Northwest National Laboratory (US), Shandong University (CN), University of Liège (BE), National University of Singapore (SG)
U.S. Department of Energy, National Research Foundation, National Research Foundation Singapore, National Natural Science Foundation of China, Chinese Academy of Sciences, Fonds De La Recherche Scientifique - FNRS, Office of Science, Basic Energy Sciences, Division of Materials Sciences and Engineering
Openalex Percentile: Top 29%
Electronic and Structural Properties of Oxides
0.70
DOIOpen Access PDFOpenAlex
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