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Single Particle Cryo-Electron Microscopy: From Sample to Structure
Published on: May 29, 2021
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Electronic structure of ZrX2 (X = Se, Te).
A S Shkvarin1, A I Merentsov2, E G Shkvarina1
1M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 620990 Yekaterinburg, Russia.
The Journal of Chemical Physics
|April 2, 2018
Summary
The electronic structure of zirconium selenide (ZrSe2) and zirconium telluride (ZrTe2) differs based on the chalcogen. ZrTe2 shows charge localization near the Fermi level, while ZrSe2 has a gap.
Area of Science:
- Solid State Physics
- Materials Science
- Quantum Chemistry
Background:
- Understanding the electronic structure of transition metal dichalcogenides is crucial for their applications.
- Zirconium diselenide (ZrSe2) and zirconium ditelluride (ZrTe2) are layered materials with potential electronic properties.
Purpose of the Study:
- To investigate and compare the electronic structure of ZrSe2 and ZrTe2.
- To elucidate the role of chalcogen type in determining electronic properties.
Main Methods:
- Photoelectron spectroscopy (PES)
- Resonant photoelectron spectroscopy (RPES)
- X-ray absorption spectroscopy (XAS)
- Theoretical calculations of XAS spectra
- Density of electronic states (DOS) calculations
Main Results:
- Absorption and valence band spectra are significantly influenced by the chalcogen (Se vs. Te).
- Multiplet calculations reveal changes in crystal field splitting (10Dq parameter) due to varying covalent/ionic bonding contributions.
- ZrTe2 exhibits a resonance band near the Fermi level under Zr 3p-4d resonant excitation, indicating charge localization on Zr.
- ZrSe2 lacks this resonance band, suggesting a gap at the Fermi level.
Conclusions:
- The electronic structure and bonding characteristics of ZrX2 compounds are sensitive to the chalcogen element.
- ZrTe2 displays metallic or semi-metallic behavior with charge localization, whereas ZrSe2 exhibits a band gap at the Fermi level, indicating semiconducting behavior.
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