Exploring the impact of stress on the electronic structure and optical properties of graphdiyne nanoribbons for advanced optoelectronic applications

Abstract

Abstract Graphdiyne (GDY), a two-dimensional carbon material with sp- and sp2-hybridization, is recognized for its unique electronic properties and well-dispersed porosity. Its versatility has led to its use in a variety of applications. The precise control of this material's properties is paramount for its effective utilization in nano-optical devices. One effective method of regulation, which circumvents the need for additional disturbances, involves the application of external stress. This technique provides a direct means of eliciting changes in the electronic characteristics of the material. For instance, when subjected to uniaxial stress, electron transfer occurs at the triple bond. This results in an armchair-edged graphdiyne nanoribbon (A(3)-GDYNR) with a planar width of 2.07 nm, which exhibits a subtle plasmon effect at 500 nm. Conversely, a zigzag-edged graphdiyne nanoribbon (Z(3)-GDYNR) with a planar width of 2.86 nm demonstrates a pronounced plasmon effect within the 250–1200 nm range. This finding suggests that the zigzag nanoribbon surpasses the armchair nanoribbon in terms of its plasmon effect. First principles calculations and ab initio molecular dynamics further confirmed that under applied stress Z(3)-GDYNR exhibits less deformation than A(3)-GDYNR, indicating superior stability. This work provides the necessary theoretical basis for understanding graphene nanoribbons (GDYNRs).