Computational insights into the electronic structure of functionalized monolayer hBN supercapacitor electrodes

Abstract

In this study, we examined a collection of functionalized hBN monolayers’ electronic structure and quantum capacitance. Different ad-atom adsorption techniques have been used to functionalize the hBN monolayer. Density functional theory calculations are performed to precisely determine the electrical structure of an ad-atom doped hBN monolayer with a range of doping concentrations. The quantum capacitance of every functionalized system was then calculated. Above 500 μF/cm2, a noticeable quantum capacitance has been seen. Our calculations demonstrate that ad-atom doping at hollow position of hBN honeycomb lattice greatly increases the quantum capacitance of hBN monolayer. The microscopic cause of this system’s increased quantum capacitance has been investigated. Our DFT-based calculation shows that the system has a very large quantum capacitance due to the creation of new electronic states in the vicinity of the band edge and the Fermi level shift caused by the ad-atom adsorption.