Investigating the suitability of pristine and defective C3N monolayer as supercapacitor electrodes: DFT calculations

The possibility of utilizing defected C3N monolayers as the electrodes of supercapacitors (SCs) was investigated in the current study by performing DFT computations. A single-vacancy C3N monolayer (SC3NML), a double-vacancy C3N monolayer (DC3NM) and a pure C3N monolayer (PC3NML) were investigated. The charge plots, quantum capacitance (QC) and the density of state of SC3NML, DC3NM and PC3NML were also studied. Based on the results, the QC of SC3NML and DC3NM at voltages between -0.80 and 0.80 V was more compared to the QC of PC3NML. It was possible to use SC3NML as a negative electrode and DC3NM as a positive electrode, both of which were p-type semi-conductors. The stored charge in the SC3NML and DC3NM was higher compared to the stored charge in PC3NML at voltages 0 to 0.8 V. The charge stored in DC3NM was higher than the stored charge in SC3NML and PC3NML. Finally, DC3NML layer can be regarded as an encouraging electrode for application in SCs.