Effect of SW defect on structural and transport properties of silicene nanoribbons

TL;DR

This paper investigates how Stone-Wales defects influence the structural stability and electronic transport properties of zigzag silicene nanoribbons using advanced computational methods, revealing high defect stability and negative differential resistance phenomena.

Contribution

It provides the first detailed theoretical analysis of SW defect effects on silicene nanoribbons' properties, including stability and transport behavior, using density functional theory and non-equilibrium Green's function techniques.

Findings

SW defects have lower formation energy than in graphene and silicene, indicating high stability.

Negative differential resistance observed in both perfect and defected SiNRs.

Transmission spectra elucidate the NDR mechanism in these nanoribbons.

Abstract

Using density functional theory and non-equilibrium Greens function technique, we performed theoretical investigations on the structural and transport properties of zigzag silicene nanoribbons with Stone-Wales defect. The calculated formation energy is significantly lower than that of graphene and silicene, which implies the high stability of such defect in SiNRs. Negative differential resistance can be observed within certain bias voltage range in both perfect and SW defected SiNRs. In order to elucidate the mechanism the NDR behavior,the transmission spectra and molecular projected self-consistent Hamiltonian states are discussed in details.