NDLI: Mechanistic insights on the electronic properties and electronic/atomic structure aspects in orthorhombic SrVO<sub>3</sub> thin films: XANES

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Physical Chemistry Chemical Physics Vol - 19 Issue - 8

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Mechanistic insights on the electronic properties and electronic/atomic structure aspects in orthorhombic SrVO₃ thin films: XANES–EXAFS study

Content Provider	Royal Society of Chemistry (RSC)
Author	Sharma, Aditya Chae, Keun Hwa Varshney, Mayora Lim, Weon Cheol Shin, Hyun-Joon Singh, Jitendra Pal Won, Sung Ok
Copyright Year	2017
Abstract	Correlations among the B–O6 octahedra distortions, existing polymorphous phases, band structures and electronic conductivities of ABO3 perovskites are matters for debate and require a deep understanding of their local atomic/electronic structures and diverse assets. In this study, to illustrate the distortion in V–O6 octahedra and its implication on the band structure and electronic properties, spectroscopic investigations on the RF-sputtering grown insulating SrVO3 thin films were employed using X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS). V K-edge and V L3,2-edge XANES, along with atomic multiplet calculations, have confirmed the 4+ oxidation state of V ions in the pristine and annealed SrVO3 thin films. Lower t2g/eg peak intensity ratio and smaller energy separation between t2g and eg peaks in the O K-edge XANES spectra, compared to the VO2 reference sample, have confirmed a larger V–O6 distortion in the orthorhombic SrVO3 thin films. Moreover, from the EXAFS data analysis, the local orthorhombic structure has been identified in the pristine and annealed SrVO3 thin films, compelling significant distortion in the V–O6 octahedra. Dimerization in the vanadium chains and V–V twisting, caused by V–O6 octahedra distortion, manifests a miscellaneous ligand field interaction between O 2p and V 3d orbitals and facilitates (i) a larger separation between the bonding and antibonding d‖ orbitals and (ii) an upward shift of the π* band in the band structure, leading to larger band gaps in the insulating SrVO3 thin films. Our spectroscopy results may open up new avenues for the mechanism of insulating/conducting character in other complicated perovskite materials using XANES–EXAFS.
Starting Page	6397
Ending Page	6405
Page Count	9
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	9
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp08301c
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Absorption spectroscopy Metal K-edge Perovskite Extended X-ray absorption fine structure Antibonding molecular orbital X-ray absorption near edge structure Electronic band structure Octahedron Orthorhombic crystal system Vanadium Ligand field theory X-ray absorption spectroscopy
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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