I-V characteristics of in-plane and out-of-plane strained edge-hydrogenated armchair graphene nanoribbons

TL;DR

This study investigates how tensile strain, both in-plane and out-of-plane, affects the I-V characteristics of hydrogenated-edge armchair graphene nanoribbons using DFT, revealing negligible differences between strain types and proposing a NEMS switch.

Contribution

It introduces a comparative analysis of in-plane and out-of-plane strain effects on GNRs' electronic transport properties using DFT simulations.

Findings

Negligible difference between in-plane and out-of-plane strain effects on I-V characteristics.

Strain mechanisms (uniaxial vs. bending) produce similar electronic transmission results.

Proposes a new NEMS-solid state switching device based on strain effects.

Abstract

The effects of tensile strain on the current-voltage (I-V) characteristics of hydrogenated-edge armchair graphene nanoribbons (HAGNRs) are investigated by using DFT theory. The strain is introduced in two different ways related to the two types of systems studied in this work: in-plane strained systems (A), and out-of-plane strained systems due to bending (B). These two kinds of strain lead to make a distinction among three cases: in-plane strained systems with strained electrodes (A1) and with unstrained electrodes (A2), and out-of-plane homogeneously strained systems with unstrained, fixed electrodes (B). The systematic simulations to calculate the electronic transmission between two electrodes were focused on systems of 8 and 11 dimers in width. The results show that the differences between cases A2 and B are negligible, even though the strain mechanisms are different: in the plane case, the strain is uniaxial along its length, while in the bent case the strain is caused by the arc deformation. Based on the study, a new type of NEMS-solid state switching device is proposed.