Ab-initio analysis of Li adsorption on boron doped armchair silicon carbide nanoribbon for lithium ion batteries (LIBs)

Abstract

It is well known that the electrochemical storage capacity of anode materials can be modified by the doping of heteroatom. Here, first-principles approach is used to investigate the adsorption energy (Eads), open circuit voltage (OCV), and storage capacity of boron co-doped armchair silicon carbide anode (B-ASiCNR) material for Li ion battery. When B atoms are doped at the center of the armchair silicon carbide nanoribbon (ASiCNR), new energy states emerge and it results in Fermi-Level shift towards the valence band. The binding strength of a single Li atom is significantly higher in B-ASiCNR because of B atom doping. The open circuit voltage decreases from 3.76 V to 2.34 V when Li atoms adsorbed from first hexagonal position to all hole position of the substrate. Calculations reveal that the storage capacity of B-ASiCNR reached to the maximum value of 836 mAhg−1 when all hole positions are adsorbed by Li atoms. Calculated Eads, OCV, storage capacity suggest that the B-ASiCNR can be used as future anode materials for Li ion battery.