Magnetic and electronic properties of 1D hybrid nanoobjects composed of alternating polycyclic hydrocarbon regions and double carbon chains

TL;DR

This study uses density functional theory to show how the magnetic and electronic properties of 1D hybrid nanoobjects, made of alternating polycyclic regions and double carbon chains, can be tuned for spintronic applications.

Contribution

It demonstrates that modifying chain length and edge structure in these nanoobjects dramatically alters their magnetic and electronic behavior, enabling potential spintronic device use.

Findings

Nanoobjects with dangling bonds behave as magnetic semiconductors.

Band gaps change with magnetic states, useful for magnetic tunnel junctions.

Hybrid functionals are crucial for accurate magnetic and electronic property predictions.

Abstract

It has been proposed recently that 1D hybrid nanoobjects consisting of alternating double carbon chains and polycyclic carbon regions can be obtained from graphene nanoribbons of alternating width by electron irradiation. Here, based on density functional theory calculations, we show that magnetic and electronic properties of such nanoobjects can be changed dramatically by modifying the chain length and edge structure of polycyclic regions and this opens wide possibilities for spintronic applications. Nanoobjects composed of polycyclic regions with dangling bonds and even chains are found to behave as magnetic semiconductors that can generate spin-polarized currents. Band gaps of nanoobjects with odd chains change considerably upon switching between magnetic states making them promising for magnetic tunnel junctions. We also demonstrate that use of a hybrid exchange-correlation functional is important to properly describe stability of magnetic states, band gaps and synergistic effects of nanoobject components leading, for example, to magnetism in even chains.