Magnetic Properties of Single Transition-Metal Atom Absorbed Graphdiyne and Graphyne Sheet

TL;DR

This study uses first-principles calculations to explore how adsorbing transition-metal atoms on graphdiyne and graphyne sheets alters their electronic and magnetic properties, revealing potential for spintronics applications.

Contribution

It systematically investigates the electronic and magnetic effects of 3d transition-metal atom adsorption on GDY and GY sheets, highlighting their potential in spintronics.

Findings

Adsorption induces half-metal and spin-select half-semiconductor behaviors.

Charge transfer and electron redistribution drive magnetic properties.

TM adsorbed GDY/GY are promising for spintronic devices.

Abstract

The electronic and magnetic properties of single 3d transition-metal(TM) atom (V, Cr, Mn, Fe, Co, and Ni) adsorbed graphdiyne (GDY) and graphyne (GY) are systematically studied using first-principles calculations within the density functional framework. We find that the adsorption of TM atom not only efficiently modulates the electronic structures of GDY/GY system, but also introduces excellent magnetic properties, such as half-metal and spin-select half-semiconductor. Such modulation originates from the charge transfer between TM adatom and the GDY/GY sheet as well as the electron redistribution of the TM intra-atomic s, p, and d orbitals. Our results indicate that the TM adsorbed GDY/GY are excellent candidates for spintronics.