| Summary: | This work aims to investigate effects of vanadium substitution on structural and electronic properties of the pristine LiFeSO4OH compound using GGA, GGA+U and GGA + van der Waals (vDW) dispersion corrections. Upon vanadium substitution, the band gap of substituted vanadium on LiFeSO4OH decreased implying the increase in electronic conductivity, thus a good property for a cathode material. Moreover, the volume of substituted material also increased suggesting ease movement of lithium ions within the host structure thus increasing the ionic conductivity. Since no experimental structure of this material has been reported, therefore the structure of current layered LiFeSO4OH is adopted. Furthermore, electronic properties viz. the lattice parameter, density of state (DOS), bond length (BL), bond order (BO) and charge density were also determined using the first principles approach. © 2017 Published by Elsevier Ltd.
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