Determination of Quantum Capacitance of Niobium Nitrides Nb2N and Nb4N3 for Supercapacitor Applications

Abstract

The density of states and quantum capacitance of pure and doped Nb2N and Nb4N3 single-layer and multi-layer bulk structures are investigated using density functional theory calculations. The calculated value of quantum capacitance is quite high for pristine Nb2N and decent for Nb4N3 structures. However for cobalt-doped unpolarized structures, significant increase in quantum capacitance at Fermi level is observed in the case of Nb4N3 as compared to minor increase in case of Nb2N. These results show that pristine and doped Nb2N and Nb4N3 can be preferred over graphene as the electrode material for supercapacitors. The spin and temperature dependences of quantum capacitance for these structures are also investigated.