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Title: Curvature-induced effects in semiconducting alkaline-earth metal silicide nanotubes
Authors: Alekseev, A. Y.
Migas, D. B.
Filonov, A. B.
Chernykh, A. G.
Borisenko, V. E.
Skorodumova, N. V.
Keywords: публикации ученых;Curvature-induced effects;nanotube transformation;Band dispersion;Stabilization of metastable phase
Issue Date: 2021
Publisher: Elsevier
Citation: Curvature-induced effects in semiconducting alkaline-earth metal silicide nanotubes / A. Yu. Alekseev [et al.] // Physica E: Low-dimensional systems and nanostructures. – 2021. – Vol. 128, № 8. – P. 114582. – DOI:10.1016/j.physe.2020.114582.
Abstract: By means of ab-initio techniques we have investigated changes in the structure and electronic properties of alkaline-earth metal silicide (Ca2Si, Mg2Si and MgCaSi) nanotubes caused by the curvature-induced effects. It is revealed that the curvature-induced effects can: 1) stabilize Mg2Si nanotubes in a phase, which is metastable for the parent 2D Mg2Si; 2) lead to an energy gain as a result of 2D to nanotube structural transformation in the case of ternary MgCaSi nanotubes; 3) modify the band dispersion and band gaps for nanotubes with the diameters less than 30 Å. In addition, Mg2Si and MgCaSi nanotubes are found to be direct band-gap (0.5–1.2 eV) materials with appreciable oscillator strength of the first direct transitions.
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