Stacking-configuration-enriched essential properties in bilayer silicenes

TL;DR

This study uses first-principles calculations to analyze how stacking configurations affect the geometric, electronic, and magnetic properties of bilayer silicenes, revealing mechanisms behind property transformations.

Contribution

It develops a theoretical framework to understand stacking-induced property changes in bilayer silicenes, considering various factors like buckling, hybridizations, and spin interactions.

Findings

Stacking shifts cause significant property transformations.

Differences between silicene and graphene in electronic responses.

Predicted results align with experimental data.

Abstract

The geometric, electronic and magnetic properties of silicene-related systems present the diversified phenomena through the first-principles calculations. The critical factors, the group-IV monoelements, buckled/planar structures, stacking configurations, layer numbers, and van der Waals interactions of bilayer composites are taken into account simultaneously. The developed theoretical framework is responsible for the concise physical and chemical pictures. The delicate evaluations and analyses are conducted on the optimal lattices, the atom- $\&$ spin-dominated energy bands, the atom-, orbital- $\&$ spin-projected vanHove singularities, and the magnetic moments. Most importantly, they achieve the decisive mechanisms, the buckled/planar honeycomb lattices, the multi-/single-orbital hybridizations, and the significant/negligible spin-orbital couplings. Furthermore, we investigate the stacking-configuration-induced dramatic transformations of the essential properties by the relative shift in bilayer graphene and silicene. The lattice constant, interlayer distance, the buckle height, and the total energy essentially depend on the magnitude and direction of the relative shift: AA $\rightarrow$ AB $\rightarrow$ AA$^{\prime}$ $\rightarrow$ AA. Apparently, sliding bilayer systems are quite different between silicene and graphene in terms of electronic properties, strongly depending on the buckled/planar honeycomb lattices, the multi-/single-orbital hybridizations, the dominant/observable interlayer hopping integrals, and the significant/negligible spin interactions. The predicted results can account for the up-to-date experimental measurements.