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Updated: Sep 9, 2025

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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.
None:
Two-dimensional transition metal dichalcogenide alloys have emerged as a versatile platform for electronic, optoelectronic, and quantum applications due to their tunable crystal structure and unique electronic properties. In this study, we investigate the influence of atomic composition on the structural, electronic, and optical properties of theMo1-xWxSe2alloy, combining experimental and theoretical approaches. Samples with different Mo and W ratios were synthesized and characterized using Raman and photoluminescence spectroscopies, and atomic force microscopy. Local anodic oxidation was employed to manipulate monolayers within the alloy flakes, revealing significant luminescence enhancement in the engineered islands, suggesting structural and electronic modifications. Additionally, density functional theory calculations indicated that oxidation stability strongly depends on atomic composition, with theMo0.5W0.5Se2andMo0.75W0.25Se2alloys exhibiting the highest resistance to vacancy formation. These findings highlight the potential for structural and electronic engineering ofMo1-xWxSe2alloys, paving the way for advanced applications in nanotechnology and quantum computing.
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