Dimer lines-dependent bandgap and mechano-electronic correlations in nanoribbons of 2D materials

Abstract

This study investigates the dimer lines-dependent electrical and mechanical properties of armchair nanoribbons (ANRs) derived from graphene and post-graphene 2D materials. We have developed a general equation based on the number of dimers, rooted in a Pandya-Jha formulation, that uses the tight-binding approximation in conjunction with electron-phonon interaction theory to predict and control important parameters such as bandgap, elastic modulus, surface mass density, and phonon velocity. The observed inverse relationship between dimer lines and bandgap and elastic modulus offers a significant design principle for ANRs, allowing for the precise optimization of these materials for devices requiring electronic functionality and mechanical robustness. The strong correlation between our theoretical predictions, which have been validated against established computational methods (LDA, GW, DFT), and the observed experimental findings demonstrates the practical significance of this dimer-line-based approach. This work establishes a significant framework for accelerating the advancement of ANR-based flexible sensors, NEMS devices, and energy-efficient transistors, thereby enhancing the theoretical foundations and computational facilities available for the emerging field of 2D nanomaterial-based electronics.