Electronic structure of graphene/TiO2 interface: Design and functional perspectives

Design of an aluminium ion battery with a graphyne host: lowest volume expansion, high stability and low diffusion barriers

“…3(e) shows that the valence band and the conduction band of α-GY form Van Hove singularity and DOS vanishes at the Fermi level 43 which is similar to what was observed in the case of graphene DOS. 46,47 For the case of AlCl 4 adsorption at the cavity site in the funnel (inverted) configuration on α-GY, we observed the same trend for DOS (Fig. 3(f)) and charge transfer (Fig.…”

“…However, as focus of the present study is to examine the relative change in the electronic structure including the band gap, GGA functional, which is computationally less expensive is considered. 43 which is exactly similar to that of graphene DOS 46,47 . For the case of AlCl 4 adsorption at cavity site in funnel (inverted) configuration on α-GY, we observed the same trend for DOS (Fig 3(f)) and charge transfer (Fig 3(g, h)) as in the case of γ-GY.…”

Localized thermal spike driven morphology and electronic structure transformation in swift heavy ion irradiated TiO2 nanorods

“…It is well understood that the GGA functional underestimates the bandgap. 62 Although the GGA+U can approximate the bandgap to the experimental value; 63 however, in the present situation, the GGA functional is sufficient to provide a comparison of the change in bandgap with the structural deformation. At a fluence of 5 × 10 12 ions/cm 2 , a minor structural distortion takes place as a result of which the band dispersive nature remains almost like that of the pristine structure except for an increase in bandgap by 0.21 eV (Fig.…”