Prediction of novel two-dimensional transitional metal-chalcogen materials and investigation of their gas sensing properties

While there have already been substantial studies of the several two-dimensional crystals formed from natural crystalline materials with layered structures (graphene, TMDC, and so on), the field's attention is shifting to two-dimensional artificial materials (materials that can only be created in a laboratory setting). Conceptual studies are excellent ways to improve prediction and synthesis for two-dimensional materials with use in electronics, catalysis, and sensing. Because of the large surface area compared to the bulk size and composition diversity of two-dimensional transition metal chalcogenide nanostructures, they have a wide range of uses in chemical detectors. The project's goal is to study the adsorption of several gas molecules on novel 2D binary structures of metal chalcogenides (Mo, W, and V) and to identify unique 2D binary TMCs for Zr with non-stoichiometric phases, and to study their electrical characteristics when adsorbed gas molecules are present. As a result, we can provide innovative materials that could be used in highly sensitive and selective gas sensors.