Computational study of electronic and optical properties of p-group atomic adsorption on α-Al2O3 (0001)

We present a study on the adsorption process of p-group atoms on the α-Al2O3 corundum phase (0001) surface by the density functional theory. The band gap is tuneable from an insulator to wide bandgap semiconducting nature by adsorption of p-group atoms (B, C, N, O, F) owing physisorption and chemisorption process on the alumina (0001) surface. Adsorption energies are also calculated for all complex systems for centre top, Al-top and O-top sites. The hybridization of adsorbed p-group atoms, tune the electronic properties along to the n-type and p-type nature, which light up the new way to develop possible nanodevice. We also carried out electronic band structure, projected density of state (PDOS), electron localised function (ELF) and optical properties to understand the behaviour of adsorption of adatoms on the substrate. The result concludes that extra adatoms with α-Al2O3 shows the excellent adsorption in an ultraviolet region and work as a UV mirrors.Graphical abstract
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research