First-principles density functional theory (DFT) computations were adopted to assess the potential application of a boron carbide (BC 3 ) monolayer with point and topological defects as an anode material in alkali metal-based lithium (Li) ion rechargeable batteries. Results show that point defects (mono and bi vacancies) induce a large structural deformation upon Li intercalation which restricts their use for anode application. However, the Stone−Wales defect filled BC 3 monolayer shows high structural stability with a negative Li binding energy of −1.961 eV in comparison with −0.930 eV of its pristine form. It is also noticed that after adsorbing the Li atom, the semiconducting characteristics of both the pristine and Stone−Wales defect filled BC 3 monolayers are transformed into metallic, electrically conductive states. More importantly, the Li alkali metal atom shows fast diffusion on the surfaces of both the pristine and the Stone−Wales defect filled BC 3 monolayers with low energy barriers of 0.34 and 0.33 eV, respectively. Besides, both the pristine and Stone−Wales defect filled BC 3 monolayers exhibit high theoretical specific capacities of 1144 and 1287 mAhg −1 , which are much higher than that of a traditional graphite anode and stand among the highest values of anode materials detailed in literature. The Li alkali metal intercalated monolayers BC 3 show small average open-circuit voltages of 0.485 and 0.465 V for pristine and Stone−Wales defect cases, respectively. On the basis of the aforementioned details, the present study suggests that the Stone−Wales type topological defect incorporated BC 3 monolayer is a promising anode material for Li-ion based rechargeable batteries with high storage capacity, low Li diffusion energy barrier, and low average open-circuit voltage.

The capability of Si2BN monolayer (Si2BN-ML) in sensing CO2 and COCl2 molecules is investigated by analyzing the structural, electronic, mechanical and gas sensing properties of defect-free and defective Si2BN-ML. Electronic...

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