Deformation Effect on Graphene Quantum Dot/Graphane and Silicene Quantum Dot/Silicane array

TL;DR

This study investigates how deformation affects the electronic and magnetic properties of graphene and silicene quantum dot arrays in heterostructures, revealing strain-induced phase transitions and property modifications relevant for nanoelectronics.

Contribution

It provides a first-principles analysis of deformation effects on 2D heterostructure quantum dot arrays, highlighting strain sharing, band coupling, and magnetic property changes under compressive strain.

Findings

Strain sharing is stronger in SiQD/silicane than in GQD/graphane.

Strain enhances band coupling and alters electronic properties.

Homogeneous strain induces semiconductor-metal transition and removes magnetism.

Abstract

This article presents a design for the two-dimensional heterostructure (2DH) systems of graphane quantum dot array in graphane (GQD/Graphane), and silicene quantum dot array in silicane (SiQD/Silicane). A first-principles method was used to evaluate the deformation effect for magnetism as well as the electronic properties for the 2DH systems. The energy levels of quantum dot (QD) array and the band structure of its hydrogenated counterpart are coupling for both 2DH systems of C and Si. The hydrogenated part shares part of strain on QD array, however, the strain sharing effect is stronger in SiQD/silicane than in GQD/graphane. The strain sharing enhances the band coupling of the QD and its hydrogen counterpart in the low energy region. The band coupling alters the electronic properties of the 2DH systems and change the magnetic properties of triangular and parallelogram of SiQD/Silicane array under compressive strain larger than 5%. Strain modulates the band gap of the 2DH system. For SiQD/Silicane systems, the homogeneous strain not only induces the phase transition of from semiconductor to metal, but also remove the magnetism of triangular and parallelogram SiQD array. The 2DH system can be used in the design of nanoelectronic devices and binary logic based on nanoscale magnetism.