Curvature-induced effects in semiconducting alkaline-earth metal silicide nanotubes
- Alekseev, A. Y.
- Migas, D. B.
- Filonov, A. B.
- Chernykh, A. G.
- Borisenko, V. E.
- Skorodumova, N. V.
- Алексеев, А. Ю.
- Мигас, Д. Б.
- Филонов, А. Б.
- Черных, А. Г.
- Борисенко, В. Е.
DOIAbstract
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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