Order-disorder phase transitions in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo1−xWxX2 (X = S, Se, and Te)
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
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AbstractA combination of density functional theory, an empirical model, and Monte Carlo simulations is used to shed light on the evolution of the atomic distribution in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo1−xWxX2 (X = S, Se, and Te) as a function of the W concentration and temperature. Both random and ordered phases are discovered and the origin of the phase transitions is clarified. While the empirical model predicts at x = 1/3 and 2/3 ordered alloys, Monte Carlo simulations suggest that they only exist at low temperature due to a small energetic preference of Mo-X-W over Mo-X-Mo and W-X-W interactions, explaining the experimental observation of random alloy Mo1−xWxS2. Negative formation energies point to a high miscibility. Tunability of the band edges and band gaps by alteration of the W concentration gives rise to a broad range of applications.
CitationGan, L.-Y., Zhang, Q., Zhao, Y.-J., Cheng, Y., & Schwingenschlögl, U. (2014). Order-disorder phase transitions in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo1−xWxX2 (X = S, Se, and Te). Sci. Rep., 4. doi: 10.1038/srep06691
SponsorsThis work was supported by a KAUST CRG grant and computational resources were provided by KAUST HPC. Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
PublisherNature Publishing Group
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