Hybrid Hartree–Fock-density functional theory study of V2O5 three phases: Comparison of bulk and layer stability, electron and phonon properties

Transport properties of electron small polarons in a V2O5 cathode of Li-ion batteries: a computational study

“…2a, the PDOS of V 2 O 5 exhibits semiconducting character with a calculated band gap of 2.26 eV, which is consistent with the other work employing the PBE+U method 54 and agrees well with the experimental band gap of 2.3 eV. 72 The valence band mainly comprises O 2p states with some contributions from V 3d states. The conduction band exhibits a unique split-off band character due to the strong deviations of the distorted VO 5 square pyramids from their cubic symmetry, the VO 6 octahedra.…”

Temperature dependence of strain energy and thermodynamic properties of V2O5‐based single‐walled nanotubes: Zone‐folding approach

“…Structure and properties of the V 2 O 5 ‐based SWNTs had been previously analyzed in several works, using various levels of theory. The authors had shown that two bulk phases (α and γ) of V 2 O 5 can be equally considered as the nanotube precursors. In particular, the nanotubes based on both phases exhibit close formation energy and a similar electronic structure.…”

Ruthenium-decorated vanadium pentoxide for room temperature ammonia sensing

“…having same yellowish orange color. 34,35 The differences in the polymorphs arise due to their structures viz. their lattice parameters as well as the way in which the V 2 O 5 pyramids are oriented or stacked.…”