Sruthi, T.Devaraj, N.Tarafder, K.2026-02-052021Electronic Structure, 2021, 3, 2, pp. -https://doi.org/10.1088/2516-1075/abe4c5https://idr.nitk.ac.in/handle/123456789/23200In this work, we investigated the electronic structure and the quantum capacitance of a set of functionalized MoS2 monolayers. The functionalizations have been done by using different ad-atom adsorption on MoS2 monolayer. Density functional theory calculations are performed to obtain an accurate electronic structure of ad-atom doped MoS2 monolayer with a varying degree of doping concentration. Subsequently, the quantum capacitance in each functionalized system was estimated. A marked quantum capacitance above 200 ?F cm-2 has been observed. Our calculations show that the quantum capacitance of MoS2 monolayer is significantly enhanced with substitutional doping of Mo with transition metal ad-atoms. The microscopic origin of such enhancement in quantum capacitance in this system has been analyzed. Our DFT-based calculation reveals that the generation of new electronic states at the proximity of the band-edge and the shift of Fermi level caused by the ad-atom adsorption results in a very high quantum capacitance in the system. © 2021 Institute of Physics Publishing. All rights reserved.AtomsCapacitanceDensity functional theoryElectronic structureLayered semiconductorsMolybdenum compoundsMonolayersQuantum theoryTransition metalsBand edgeDFT-basedDoping concentrationFunctionalizationsFunctionalizedQuantum capacitanceTheoretical investigationsSulfur compounds