Electronic structures of LixV2O5 (x=0.5 and 1): a theoretical study

The electronic properties of alpha-Li(x)V2O5 (x=0.5 and 1) are investigated using first principle calculations based on density functional theory with local density approximation. Different intercalation sites for Li in the V2O5 lattices are considered, showing different influences on the electronic structures of Li(x)V2O5. The lowest total energy is found when Li is only intercalated along the c axis between two bridging oxygen ions of sequential V2O5 layers. The intercalation of Li into V2O5 does not change the electron transition property of V2O5, which is an indirect band gap semiconductor, but leads to a reduction of vanadium ions and an increase of the Fermi level of Li(x)V2O5 arising from the electron transfer from the Li 2 s orbital to the initially empty conduction band of the V2O5 host.