Free-standing multilayer silicene: Molecular-dynamics and density functional theory studies

Abstract

In this chapter, we will focus on theoretical attempts to characterize multilayer silicene. Particular focus will be given to the structural and electronic properties of multilayer silicene in vacuum, which are quite different to those of single-layer silicene, especially at finite temperature. We will begin with a molecular dynamics study that predicts the possible formation process of bilayer silicene (BLS) in a slit nanopore upon quenching. The electronic properties of BLS will be discussed within the framework of density-functional theory. The structural and electronic properties of multilayer silicene having more than two layers will then be presented. It has been found that surface reconstruction plays an important role in characterizing multilayer silicene at finite temperature, which will also be detailed in this chapter.