Density functional theory study of the enhancement of quantum capacitance of graphene by phosphorous doping

Abstract

AbstractCalculations based on density functional theory are performed to explore the effect of the phosphorus dopants and their oxygenation on the quantum capacitance of single‐ and double‐vacancy graphene in the voltage range from −1.5 to +1.5 V. It is found that these modified graphenes have improved quantum capacitance, and can store more charges compared to the pristine graphene. The findings can be used as a guidance for the rational design of P‐doped graphene as an electrode material of asymmetric supercapacitors with high energy density.