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We report on first-principles total-energy and phonon calculations thatclarify structural stability and electronic properties of freestanding bilayersilicene. By extensive structural exploration, we reach all the stablestructures reported before and find four new dynamically stable structures,including the structure with the largest cohesive energy. We find that atomicprotrusion from the layer is the principal relaxation pattern which stabilizesbilayer silicene and determines the lateral periodicity. The hybrid-functionalcalculation shows that the most stable bilayer silicene is a semiconductor withthe energy gap of 1.3 eV.

Structural stability and energy-gap modulation through atomic protrusion in freestanding bilayer silicene