Abstract
In the present study, adsorption of oxygen (O) atoms on aluminum (Al), argentum (Ag) and aurum (Au) doped borophene was investigated using first-principle calculations. The electronic and optical properties of metal-doping borophene were determined using adsorbed O atoms. The obtained results indicate that Dirac cones near fermi-level for pristine borophene tuned to open band-gap and shift valence band due to near fermi-levels of doping and adsorbing atoms. Borophene retained fold strata with the doping of atoms. The electronic properties of borophene changed due to localization and hybridization between B-2s, Al-3p, Ag-4d, Au-5d and O-2p valence electron states in conduction and valence bands. The minimum values of Al, Ag, Au-doped borophene along (1 1 0) were blue-shift predicted by the proposed density function theory. The sharp peaks of electron energy loss spectroscopy were induced by the scattering of valence electrons.
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