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Hole and Electron Doping Outcomes in Bi2YO4Cl
Jyoti Pandey1, Neetu Yadav1, Priyanka Yadav1
1Materials Chemistry Group, Department of Chemistry University of Delhi, Delhi 110007 India.
Inorganic Chemistry
|June 2, 2023
Summary
This study successfully doped Bi2YO4Cl with Ca2+ and Zr4+ to improve hole and electron doping, enhancing its properties for potential applications. Doping with Ca2+ created Bi5+, while Zr4+ introduced electrons and reduced Bi3+ to Bi0.
Area of Science:
- Materials Science
- Solid-State Chemistry
- Semiconductor Physics
Background:
- Layered bismuth-based oxyhalides are crucial materials with potential applications.
- Existing research shows limitations in hole and electron doping outcomes for these compounds.
- Understanding doping effects is key to optimizing their electronic and optical properties.
Purpose of the Study:
- To investigate the effects of Ca2+ and Zr4+ doping on Bi2YO4Cl.
- To explore the creation of hole and electron carriers through doping.
- To characterize the structural, optical, and electronic property changes induced by doping.
Main Methods:
- Sol-gel auto combustion synthesis for rapid sample preparation.
- Extensive characterization including X-ray diffraction, Raman spectroscopy, UV-Vis spectroscopy, XPS, and redox titrations.
- Density Functional Theory (DFT) calculations for electronic and optical property analysis.
Main Results:
- Ca2+ substitution up to 30 mol% maintained tetragonal symmetry and elongated Y-O bonds, creating Bi5+ and enhancing hole doping.
- Zr4+ incorporation up to 30 mol% contracted Y-O bonds, induced local distortion, and introduced electrons, reducing Bi3+ to Bi0.
- Doping led to tunable optical band gaps (2.40-2.57 eV for Ca2+) and altered electronic structures, confirmed by DFT calculations.
Conclusions:
- Bi2YO4Cl exhibits vulnerability in its Bi2O2 chains to charge carriers, enabling effective doping.
- Ca2+ and Zr4+ doping provide pathways to control hole and electron concentrations, respectively.
- The study offers insights into tailoring the properties of bismuth-based oxyhalides for advanced applications.
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