Ordered Short-Range Ripple Effects in Structures of Silicenes: Role of Puckering in the Aromatic Rings

TL;DR

This study uses DFT calculations to explore the structural and electronic properties of silicene, revealing its puckered structure, stability, and potential as a finite gap semiconductor, with implications for bulk silicon formation.

Contribution

It provides detailed insights into the ordered ripple effects and puckering in silicene, highlighting their role in stability and electronic behavior, which was not previously well understood.

Findings

Silicene exhibits a puckered, chair-type structure with ordered ripples.

Silicene is predicted to be a stable, finite gap semiconductor.

Inter-layer coupling may explain bulk silicon's diamond structure.

Abstract

Structural and electronic properties of the all-Si analogue of graphene, silicene have elucidated through DFT calculations. Silicene differs considerably from graphene in being `chair-type' puckered in each 6-membered ring which leads to ordered ripples across the surface. Binding energies suggest stability for such rippled silicenes and are predicted to behave as a finite gap semi-conductor with electron-hole symmetry quenched. Inter-layer coupling between the silicenes is suggested as the mechanism for the formation of the bulk-Si in its only known diamond form.