2020/11/23 by T Sruthi, T, Sruthi, Nayana Devaraj +3
Computer Science · Engineering · Materials Science · #2D Materials and Applications #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Molecular Junctions and Nanostructures #Quantum-Dot Cellular Automata
paper · pdf · doi:10.48550/arxiv.2011.11539
openalex publication_date 2020/11/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
In this work, we investigated the electronic structure and the quantum capacitance of the functionalized MoS2 monolayer. 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. The quantum capacitance of the systems was subsequently estimated. A marked quantum capacitance above 200 μF/cm2 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 shows that 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.