Li-adsorption on doped Mo2C monolayer: A novel electrode material for Li-ion batteries

Abstract

A first principle calculation has been used to study the electronic and magnetic properties of pristine and N/Mn-doped Mo2C with and without Li-adsorption. The pseudopotential method implemented in SIESTA code based on density functional theory with generalized gradient approximation (GGA) as exchange-correlation (XC) potential has been employed. Our calculated results revealed that the Li gets favorably adsorbed on the hexagonal centre in pristine Mo2C and at the top of C-atom in case of N/Mn-doped Mo2C. The doping of Mn and N atom increases the adsorption of Li in Mo2C monolayer which may results in enhancement of storage capacity in Li-ion batteries. The metallic nature of Li-adsorbed pristine and N/Mn-doped Mo2C monolayer implies a good electronic conduction which is crucial for anode materials for its applications in rechargeable batteries. Also, the open circuit voltage for single Li-adsorption in doped Mo2C monolayer comes in the range of 0.4-1.0 eV which is the optimal range for any material to be used as an anode material. Our result emphasized the enhanced performance of doped Mo2C as an anode material in Li-ion batteries.