Structural and electronic properties of bulk and ultrathin layers of V2O5 and MoO3

Synthesis and Characterization of GdVO4:Nd Near-Infrared Phosphors for Optical Time-Gated In Vivo Imaging

“…The absorption below 500 nm was at least partly attributed to band gap absorption of V 2 O 5 . V 2 O 5 is a direct band gap semiconductor with a band gap of 2.41 eV [19], corresponding to an absorption edge at around 514 nm. Even a low amount of V 2 O 5 can thus lead to the strong coloration observed.…”

Thermochemical stability, and electronic and dielectric properties of Janus bismuth oxyhalide BiOX (X = Cl, Br, I) monolayers

“…64) and the van der Waals layered oxides V 2 O 5 and MoO 3 . 65,68 Interestingly, 3 1avg (u ¼ 0) for each Janus monolayer again possesses a value in between the corresponding values of 3 1avg (u ¼ 0) for its two constituent pristine monolayers. The computed average dielectric constants of the pristine BiOI and Janus BiOBr 0.5 I 0.5 monolayers are 7.03 and 5.76, respectively, which are comparable with those of the binary oxides MoO 3 , V 2 O 5 , ZrO 2 , and TiO 2 .…”

“…This has also been observed recently for ultrathin lms of other layered oxides like V 2 O 5 and MoO 3 . 68,78 Recently reported fundamental band gaps for the pristine monolayers obtained from DFT calculations using the HSE06 functional are also tabulated in the last column of Table 4. These values are 3.79 (4.80) eV, 3.41 (4.50) eV and 2.3 (3.00) eV, respectively, for the BiOCl, BiOBr and BiOI phases.…”

“…This is indeed essential, especially in vdW layered materials including other layered oxides. 65,68 The calculated dielectric constant values obtained from the 2D and pseudo 3D models for monolayers are given side by side in Table 5 (more details in ESI Section S4 †). It is clearly visible from this table that the variation of the average dielectric constant, 3 1avg (u ¼ 0), shows a monotonic increasing trend for monolayers containing heavier halogen atoms for every level of theoretical formulation.…”

Can doping of transition metal oxide cathode materials increase achievable voltages with multivalent metals?

“…It should be also noted that spin-orbit coupling has not been included here due to the generally low magnitude of this effect on band edge positions compared to the computed insertion/adsorption energies on the order of at most a few hundred meV. [60][61][62] For a detailed discussion of electronic structure effects in systems such as doped NiO 2 or MoO 3 , however, it might be necessary to take it into account.…”