Electronic Conductance Modulation of Armchair Graphyne Nanoribbon by Twisting Deformation

Abstract

Abstract  The electronic and transport properties of armchair α-graphyne nanoribbons (α-AGyNRs) are studied using density functional theory with non-equilibrium Green function formalism. The α-AGyNRs are considered with widths N = 6, 7 and 8 to represent three distinct families behavior  in presence of twisting. The band structure, current-voltage characteristic, transmission spectra, molecular energy spectrum, molecular projected self-consistent Hamiltonian (MPSH), and transmission pathways are studied for α-AGyNRs with θ= 0º, 30º, 60º and 90º. The results indicate that 6 and 7 α-AGyNRs devices are semiconductor, while 8 α-AGyNR device has metallic character. Moreover, these behaviors are preserved by applying the twist. Our theoretical study shows that the electronic  conduction of α-AGyNRs can be tuned by twisted deformation. The maximum modulation of conductance at 1.2 V is obtained 69.94% for 7 α-AGyNR device from θ=0º to θ=90º. The investigation of MPSH demonstrates that distribution of charge density get localized  on twisting sites which impact on the electron tunneling across the scattering region