Theoretical investigation of quantum capacitance in the functionalized MoS₂-monolayer

Abstract In this work, we investigated the electronic structure and quantum capacitance of a set functionalized MoS 2 monolayers. The functionalizations have been done by using different ad-atom adsorption on Mo S monolayer. Density functional theory calculations are performed to obtain an accurate doped monolayer with varying degree doping concentration. Subsequently, in each system was estimated. A marked above 200 μ F cm −2 has observed. Our show that is significantly enhanced substitutional transition metal ad-atoms. microscopic origin such enhancement analyzed. DFT-based calculation reveals generation new states at proximity band-edge shift Fermi level caused results very high system.