DFT-D study of carbon-doped β12 borophene as a desirable anode material for sodium-ion batteries

Abstract

In the quest for the elaboration of advanced energy storage systems (EESs), sodium-ion batteries (SIBs) have emerged as a hopeful alternative to their lithium-ion counterparts, owing to the abundant availability of sodium. This article delves into the utilization of carbon-doped β12 borophene as an anode material for SIBs using density functional theory (DFT) calculations. Based on the band structure calculations, the metallic electronic character of this structure facilitates rapid electron transfer, contributing to its superior performance. Moreover, the remarkably low-energy barrier of 0.066–0.328 eV for migration ensures efficient sodium ion transport, which is critical for new fast-charge technology and better charge/discharge performance. Our investigation reveals that carbon-doped β12 Borophene’s two-dimensional structure, high electrical conductivity, and theoretical capacity of 1972 mAh g−1 make it an ideal candidate for SIB anodes, offering a new avenue for the development of low cost and high-capacity energy storage solutions.