Unlocking fast Li-ion transport and high stability in boron-doped monolayer MoS₂ anodes

First-principles DFT calculations were employed to investigate the structural stability, electrical properties, and Li-storage ability of B-doped MoS₂ monolayers. Substitutional doping of B at the S site was found to be energetically favorable, which enhanced electrical conductivity. Strong adsorption of Li was found, with an adsorption energy of -3.47 eV. Charge transfer was confirmed from charge density difference and ELF calculations. A low Li diffusion barrier of 0.224 eV was obtained. A high theoretical capacity of 346.37 mAh g⁻¹ was obtained with small volume expansion (1.91%) and an average OCV of 0.626 V. This shows that B-doped MoS₂ monolayers are promising anodes for lithium-ion batteries.