Silicite: The new layered allotrope of silicon

Physical Review B 90, 085426 (2014)

Silicite: The new layered allotrope of silicon

S. Cahangirov, V. Ongun Özçelik, A. Rubio, S. Ciraci

Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon crystal, they have wider indirect band gaps but also increased absorption in the visible range making them more interesting for photovoltaic applications. Moreover, the intrinsic two-dimensional confinement and strong electron-phonon coupling make them a candidate material for thermoelectricity and superconductivity. These stable phases consist of intriguing stacking of dumbbell patterned silicene layers having trigonal structure with √3×√3 periodicity of silicene and have cohesive energies smaller but comparable to that of the cubic di- amond silicon. Our findings also provide atomic scale mechanisms for the growth of multilayer silicene as well as silicites.

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