Electronic transport in single and double layered V₂O₅

Vanadium pentoxide (V₂O₅) is a promising cathode material for beyond-Li ion batteries. It shows higher theoretical capacities than existing technology and can bolster global efforts of sustainability. At the same time it exhibits a wide variety of polymorphs, not all of them well characterized. To address this, we use density functional theory with hybrid functionals. We elucidate the electronic transport in single and double-layered polymorphs. The bandstructures (of 8 different polymorphs) show low dispersion, and thus high effective electron masses, suggesting that charges might localize and form polarons. We found that small polarons are indeed energetically favorable to form in all polymorphs. The polaron transport is anisotropic, so we identified the preferential hopping pathways, and compare these in the different studied polymorphs.