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.
@article{arxiv.1207.4380,
title = {Magnetic Properties of Single Transition-Metal Atom Absorbed Graphdiyne and Graphyne Sheet},
author = {Junjie He and ShuangYing Ma and Pan Zhou and C. X. Zhang and Chaoyu He and L. Z. Sun},
journal= {arXiv preprint arXiv:1207.4380},
year = {2013}
}