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Updated: Nov 11, 2025
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Electronic structure of ternary palladates and effect of hole doping: a valence band photoemission spectroscopic
B H Reddy1, Asif Ali1, Ravi Shankar Singh1
1Department of Physics, Indian Institute of Science Education and Research Bhopal, Bhopal Bypass Road, Bhauri, Bhopal-462 066, India.
Abstract:
We investigate the electronic structure of ternary palladatesAPd3O4(A= Sr, Ca) using valence band photoemission spectroscopy and band structure calculations. Energy positions of various features and overall width of the experimental valence band spectra are well captured by band structure calculations using hybrid functional. Band structure calculations within local density approximations lead to metallic ground state while the calculations using hybrid functional provide band gap of 0.25 eV and 0.22 eV for CaPd3O4and SrPd3O4respectively, suggesting moderate to strong electron correlation strength in these narrow band gap semiconducting palladates. High resolution spectra reveal negligibly small intensity at Fermi level,EF, for parent compounds, while hole doped SrPd3O4(by 15% Li substitution at Sr site) exhibits a Fermi cut-off suggesting metallic character in contrast to semiconducting transport. These observations reveal the importance of localization of electrons in case where the Fermi edge falls in the mobility edge.
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