Highly selective adsorption of gases on functionalized spin-polarized dichalcogenide alloy

Half-metallic materials are a class of materials that change their characteristics between semiconducting and metallic upon changing the spin state. The impact of transition metal doping of MoSeS dichalcogenide nanostructure on its half metallic transformation is examined in this work. Doping of MoSeS alters its selective gas adsorption for selected gases. Therefore, the effect of doping of MoSeS on its adsorption for greenhouse and climate change-related gases (NO, NO₂, NH₃, CO, CO₂, O₂, H₂, H₂O, and H₂S) is explored. The gas adsorption length (d) and energy (E_ad), the density of states (DOS) in addition to the projected density of states (PDOS), and charge exchange among gas and structure (ΔQ) were evaluated upon gas adsorption on undoped and Co doped MoSeS structure by means of first principles computation associated with density functional theory (DFT). The outcomes demonstrate that Co doping of MoSeS monolayer introduces significant modification in the energy gap such that it is transformed from a typical semiconductor into a low energy gap semiconductor. NO exhibits the best adsorption on the doped monolayer followed by O₂ and then NO₂. Doping of MoSeS with Co induces its selective gas adsorption as a result of variation in adsorption energies which can be utilized to fabricate selective gas detectors. Additionally, this doping enables access to energy gap adjustment through a selection of spin states.

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Published in: Materials Science in Semiconductor Processing
License: http://creativecommons.org/licenses/by/4.0/
See article on publisher's website: https://dx.doi.org/10.1016/j.mssp.2024.108885