First-principles study of Na adsorption and diffusion over substitutionally doped antimonene

Abstract

The storage of the colossal amount of energy is the eminent research area for the era of eternal need of energy. Sodium-ion (Na-ion) battery emerged as an appropriate alternative to fulfil this. Here, we investigate the functionalities of doped antimonene monolayer (with Ge, Se, Sn and Te atom) as an anode material for Na-ion battery using First-principles Density Functional Theory (DFT) approach. The adsorption and diffusion of Na over the substitutionally doped antimonene is well supported thermodynamically with an adsorption energy of range −2.3 eV to −2.8 eV and minimum activation energy of range 0.1 eV to –0.8 eV. The conductivity of doped antimonene increases with the number of Na atoms adsorbed over it as seen by bandstructure, density of states (DOS) and electron difference density (EDD) plots. Inhomogeneities and structural disturbances were absent during adsorption and diffusion indicating a robust electrode material. The outcomes predict that the doped antimonene monolayer can be a potential candidate for Na-ion battery anode material application.