Computational Study of Boron-Doped Monolayer Molybdenum Disulfide as High-Performance Anode Material for Lithium-Ion Batteries

Abstract

The energy demand for clean energy storage focuses on electrochemical energy storage devices such as Lithium-ion batteries because of their high capacity, high energy density, long lifetime, user-friendliness, safety, and rate capability. However, the performance of Lithium-ion batteries depends on the quality of the electrode material attribute. The molybdenum disulfide (Mo𝑆2) is one type of layered transition metal dichalcogenide that has received great attention as an anode material in lithium-ion batteries due to its high theoretical capacity and layered structure. In this work, substitutional doping of a boron atom instead of a sulfur atom in the monolayer molybdenum disulfide parent was selected as representative of transition metal dichalcogenide material in the development of lithium-ion batteries (LIBs) anode material. The attributes of this electrode were studied by the first principle density functional theory (DFT) in the quantum espresso software package such as geometry optimization, structural properties, thermal stability, formation energy, the adsorption energy of Li, Li diffusion energy barrier, theoretical storage capacity, open circuit voltage, and electronic properties such as band structure, the density of state, and charge transfers. The thermal stability of the B-doped Mo𝑆2 monolayer was confirmed by ab initio molecular dynamics and cohesive energy calculations. Our calculations demonstrate that boron doping improves electronic conductivity by reducing the band gap to 0.55 eV and increases the Li storage capacity of monolayer Mo𝑆2 to 346.37 mAh𝑔 −1 , while decreasing the Li diffusion energy barrier to 0.224 eV and increases diffusion coefficient of Li to 1.89 × 10−8 𝑐𝑚2 /s in B-doped Mo𝑆2 monolayer. Thus, the boron-doped monolayer Mo𝑆2 had good feasibility and efficiency as a potent anode material for Li-ion battery applications.