Silicite: the layered allotrope of silicon

Abstract

Based on first-principles calculations, 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. These stable phases consist of intriguing stacking of dumbbell patterned silicene layers having trigonal structure with root 3x root 3 periodicity of silicene and have cohesive energies smaller but comparable to that of the cubic diamond silicon. Our findings also provide atomic scale mechanisms for the growth of multilayer silicene as well as silicites.