Understanding the Semiconducting-to-Metallic Transition in the CF₂Si Monolayer under Shear Tensile Strain

Abstract

With the ever-increasing interest in low-dimensional materials, it is urgent to understand the effect of strain on these kinds of structures. In this study, taking the CF2Si monolayer as an example, a computational study was carried out to investigate the effect of tensile shear strain on this compound. The structure was dynamically and thermodynamically stable under ambient conditions. By applying tensile shear, the structure showed a strain-driven transition from a semiconducting to a metallic behavior. This electronic transition’s nature was studied by means of the electron localization function index and an analysis of the noncovalent interactions. The result showed that the elongation of covalent bonds was not responsible for this metallization but rather noncovalent interactions governing the nonbonded bonds of the structure. This strain-tuned behavior might be capable of developing new devices with multiple properties involving the change in the nature of chemical bonding in low-dimensional structures.

Keywords

• ab initio calculations
• tensile strain
• electronic transition
• topological analysis of bonds