Abstract:
Tailoring 2D materials to tune their electrochemical characteristics for application as functional materials
brings about a major breakthrough in optoelectronics. In this study, we report a novel material designed
by heteroatom doping, N doped T-graphene, implementing a first principles approach in density
functional theory. The structural and geometrical parameters are established by ab initio simulations.
Having confirmed the static and dynamic stabilities, the monolayer is further identified to be metallic in
electronic behavior. Heteroatom doping imparts competitive adsorption sites on the monolayer surface
for Na ion adsorption, which is systematically studied for interaction possibilities. Moreover, the electron
density modulation in the monolayer owing to alkali ion adsorption is well monitored. To identify the
material's potential for an anode in Na ion batteries, the energy barrier and storage capacity are
evaluated. The low diffusion barrier (0.5 eV) in addition to high storage capacity for Na ions
(754 mA h g 1
) implies better adsorption/desorption rate kinetics. On top of it, the monolayer possesses
a voltage of 0.26 V, which categorizes it to be amongst the best materials as an anode for sodium ion
rechargeable batteries
