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Transition Metal Dichalcogenides (TMDs) are one of the most studiedtwo-dimensional materials in the last 5-10 years due to their extremelyinteresting layer dependent properties. Despite the presence of vast researchwork on TMDs, the complex relationship between the electrochemical and physicalproperties make them the subject of further research. Our main objective is toprovide a better insight into the electronic structure of TMDs. This will helpus better understand the stability of the bilayer post-growth homo/heteroproducts based on the various edge-termination, and different stacking of thetwo layers. In this regard, two Tungsten (W) based non-periodic chalcogenideflakes (sulfides and selenides) were considered. An in-depth analysis of theirdifferent edge termination and stacking arrangement was performed via DensityFunctional Theory method using VASP software. Our finding indicates thepreference of chalcogenide (c-) terminated structures over the metal (m-)terminated structures for both homo and hetero layers, and thus stronglysuggests the nonexistence of the m-terminated TMDs bilayer products.

Controlled edge dependent stacking of WS2-WS2 Homo- and WS2-WSe2 Hetero-structures: A Computational Study