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12 April 2021 Enhanced thermoelectric properties of 2D W xMo(1-x)S2 alloys based vertical heterostructures for energy storage applications
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Individual 2-dimensional materials exhibit remarkable properties, but neither of them can show all the required attributes. Stacking different 2-dimensional materials in hetero-layered architecture unlock the combined ad- vantages of the individual building blocks. In recent experiments 2-dimensional vertical heterostructures of graphene/hBN/WxMo(1-x)S2 have been successfully grown. Herein, using the first-principles method, we have analyzed the stability, electronic band structures, and electronic transport coefficients of such vertical heterostructure at 300 K. The calculated bandgap of the pristine monolayer of graphene, hBN, MoS2, and WS2 is 0 eV, 3.1 eV, 1.6 eV, and 1.8 eV, respectively. Furthermore, we have observed the atomic level phenomena of bandgap opening in graphene upon changing the interlayer distance. Electrical conductivity (σ/τ) and thermoelectric power factor (PF/τ) are calculated as a function of Fermi energy (EF). At the studied EF range, for the graphene/hBN/WxMo(1-x)S2 2D vertical heterostructure, the achieved electrical conductivity and thermoelectric power factor are 0.7x1020Ω-1m-1s-1 and 0.75x1011 Wm-1K-2s-1, respectively. Our findings provide solid outlines for TMDs alloyed based thin-layer 2D heterostructures that could play a crucial role in revolutionizing energy storage devices and expanding all limits of current technologies in super-capacitors and next-generation reliable batteries due to its slit-shaped diffusion channel and high surface to mass ratio, which could enable the fast movements of ions approaching the excellent electrochemical properties.
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Osama Jalil, Shahzad Ahmad, Abdullah Nafis Khan, Kah Wee Ang, and Usman Younis "Enhanced thermoelectric properties of 2D W xMo(1-x)S2 alloys based vertical heterostructures for energy storage applications", Proc. SPIE 11722, Energy Harvesting and Storage: Materials, Devices, and Applications XI, 117220M (12 April 2021);

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