Adsorption of a magnesium monolayer on the GaN(0001) surface
M.N. Lapushkin
Ioffe Institute
DOI: 10.26456/pcascnn/2025.17.447
Original article
Abstract: The density functional method was used to calculate the adsorption of a monolayer of Mg atoms on the surface of the (0001) GaN face. The 2D layer GaN was modeled by a GaN(0001) 2×2 supercell containing 10 GaN bilayers. The GaN surface has a metallic character, which is ensured by the presence of a zone of surface states near the Fermi level. The electron density of states and the adsorption energy of Mg atoms were calculated for three stable sites of Mg atom adsorption: on the surface Ga or N atoms and when 2 Mg atoms are adsorbed on N atoms and 2 Mg atoms are adsorbed in the bridging position between N atoms. Adsorption of Mg atoms is preferable in the last position. One Mg atom accounted for 1 surface Ga atom in the first GaN bilayer. The adsorption energy of Mg is 1,175 eV. Adsorption of Mg atoms results in minor reconstruction of the GaN surface: the maximum shift of the Ga (N) atom layer does not exceed 0,035 Å. Adsorption of Mg results in the formation of a wide surface zone below the Fermi level. The bond with the GaN(0001) surface is achieved by the formation of a bond between the valence electrons of magnesium and the valence electrons of the GaN substrate.
Keywords: density functional method, electronic structure, interface, surface, adsorption, magnesium, GaN
- Mikhail N. Lapushkin – Ph. D., Docent, Senior Researcher, Ioffe Institute
For citation:
Lapushkin M.N. Adsorbtsiya monosloya magniya na poverkhnosti GaN(0001) [Adsorption of a magnesium monolayer on the GaN(0001) surface], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2025, issue 17, pp. 447-454. DOI: 10.26456/pcascnn/2025.17.447. ⎘
Full article (in Russian): download PDF file
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