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Among different categories of cathode material phosphate or polyanion compound attracted worldwide interest due to high operating voltage, thermodynamical stability, and good specific capacity. Among several polyanion compounds Li3V2(PO4)3 has the potential to be next-generation cathode material due to high operating voltage window 3.5 – 4.8 V, 133 mAh-gm-1, and 197 mAh-gm-1 specific capacity on two and three mol Li extraction, whereas LiFePO4 exhibit 163 mAh-gm-1. In our work, using first-principles calculation, we have demonstrated Boron (B) substitution can improve the specific capacity up to 205 mAh-gm-1. Whereas, in the case of pure Li3V2(PO4)3, we found Li1 shows an unstable phase as compare to Li2 and Li3. We have shown B substitution can improve the formation energy of Li1 atom as well electronic conductivity with bandgap reduce to 2.9 eV from 3.2 eV. This change in bandgap is all due to a change in the occupancy of the nearest O and V atom to B substitution.
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Cathode, Li-ion, Li3V2(PO4)3, Boron, doping, polyanion
(2) Charge Localization in the Lithium Iron Phosphate Li3Fe2 (PO4 )3 at High Voltages in Lithium-Ion Batteries, Reza Younesi et. al., ChemSusChem 2015, 8, 3213 – 3216.