Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Calculation of electronic structure of 2D NaAu intermetallic layers

Yu.A. Kuznetsov, M.N. Lapushkin

Ioffe Institute

DOI: 10.26456/pcascnn/2021.13.475

Original article

Abstract: The calculation of the density of states of various thicknesses of the 2D -layers of the intermetallic compound has been carried out. 2D -layers of intermetallic compound NaAu are simulated by supercells NaAu (111) 2×2×2. For a monolayer 2D -layer of an intermetallic compound NaAu the presence of a bandgap with a width of 1,87 eV has been established. An increase in the thickness of the 2D -layers of the intermetallic compound NaAu to two monolayers showed a decrease in the bandgap to 0,81 eV. A further increase in the thickness of the 2D -layers of the intermetallic compound NaAu leads to the disappearance of the band gap, which indicates a semiconductor-metal transition for the 2D -layer of the intermetallic compound NaAu with a thickness of three monolayers. The valence band of the 2D -layer of the intermetallic compound NaAu is formed mainly by Au 5d electrons, with an insignificant contribution from Au 6s and Au 6p electrons. The conduction band of NaAu is formed mainly by Au 6p electrons with an insignificant contribution of electrons Na 3s .

Keywords: electronic structure, intermetallic compounds, 2D -layer, sodium auride

  • Yurij A. Kuznetsov – Researcher, Ioffe Institute
  • Mikhail N. Lapushkin – Ph. D., Docent, Senior Researcher, Ioffe Institute

Reference:

Kuznetsov, Yu.A. Calculation of electronic structure of 2D NaAu intermetallic layers / Yu.A. Kuznetsov, M.N. Lapushkin // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. – Tver: TSU, 2021. — I. 13. — P. 475-482. DOI: 10.26456/pcascnn/2021.13.475. (In Russian).

Full article (in Russian): download PDF file

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