A DFT study of bismuthene as anode material for alkali-metal (Li/Na/K)-ion batteries

The buckled Bismuthene (b-Bi) has attracted the researchers owing to its exceptional properties. The first-principles calculations were utilized to investigate application of b-Bi in lithium-, sodium- and potassium-ion batteries. The respective values of adsorption energies of Li, Na and K atoms were found as 2.70 eV, 2.94 eV and -3.45 eV for b-Bi which point to good stability in the lithiation, sodiation and potassiation processes. The fully lithiated, sodiated and potassiated structures exhibited theoretical capacity of 2276 mAh g(-1), 2149 mAh g(-1), and 1896 mAh g(-1) for Li, Na and K respectively which are higher than that of commercially available graphite anode. The value of diffusion barrier calculated using CI-NEB is reasonably lower than that of contemporary materials. Our findings such as storage capacity, low open circuit voltage (OCV) and diffusion energies are better than the commonly studied 2D materials which makes b-Bi a favorable candidate as an anode material for said rechargeable batteries.