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Unveiling composition-properties relationships inMo1-xWxSe2alloys: a theoretical and experimental study
Ana Carolina Ferreira de Brito1,2,3, Alysson Alves Pinto4,3, Jan Plutnar5
1Physics Department, Instituto de Ciências Exatas, Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte, MG, Brazil.
This study explores how atomic composition affects Mo1-xWxSe2 alloys, finding specific ratios enhance structural and electronic properties for advanced nanotechnology and quantum computing applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Two-dimensional transition metal dichalcogenide (TMD) alloys offer tunable properties for advanced applications.
- Understanding the impact of atomic composition is crucial for optimizing TMD alloy performance.
Purpose of the Study:
- Investigate the influence of atomic composition on the structural, electronic, and optical properties of Mo1-xWxSe2 alloys.
- Explore methods for engineering these alloys for enhanced functionality.
Main Methods:
- Synthesis and characterization of Mo1-xWxSe2 alloys with varying Mo and W ratios using Raman, photoluminescence (PL) spectroscopy, and atomic force microscopy (AFM).
- Application of local anodic oxidation (LAO) for manipulating monolayers.
- Density functional theory (DFT) calculations to assess oxidation stability and vacancy formation.
Main Results:
- Significant luminescence enhancement observed in LAO-engineered islands, indicating structural and electronic modifications.
- DFT calculations revealed composition-dependent oxidation stability, with Mo0.5W0.5Se2 and Mo0.75W0.25Se2 alloys showing superior resistance to vacancy formation.
- Experimental evidence of tunable properties based on atomic composition.
Conclusions:
- Atomic composition critically influences the structural, electronic, and optical properties of Mo1-xWxSe2 alloys.
- LAO provides a viable method for engineering TMD alloys, enhancing their luminescent properties.
- The findings pave the way for tailored Mo1-xWxSe2 alloys in nanotechnology and quantum computing.
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