Coordination and Penetration Depth of Dopant P Atoms Determine the Electronic Properties of γ-Al2O3 Surfaces
Muhammed Acikgoz,
Huixin He,
Michele Pavanello
Abstract:Doping
γ-Al2O3 has commonly been employed
to adjust the electronic, mechanical, and optical properties of alumina.
Our study aims to elucidate the arrangement and local atom-level structure
of P atoms on γ-Al2O3 surfaces. We also
seek to establish structure–function relationships in particular
regarding the surface’s electronic properties. Utilizing a
previously established surface template [Phys. Chem. Chem.
Phys., 2019, 21, 15080], we present pseudopotential-based
periodic density functional theory (DFT) sim… Show more
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