Magnetic Properties of Single Transition-Metal Atom Absorbed Graphdiyne and Graphyne Sheet from DFT+U Calculations

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.

Tight-binding theory of spin-orbit coupling in graphynes

“…The control of the electronic properties with adatoms has been considered in Refs. [18][19][20][21][22], which is particularly important in light of inducing topological properties in graphyne-based materials.…”

Ferromagnetism and perfect spin filtering in transition-metal-doped graphyne nanoribbons

“…[25][26][27][28][29] Subsequent studies suggest that these materials have attractive electronic properties. [29][30][31][32][33][34][35] L. D. Pan et al reported that graphyne nanoribbons are semiconductors with band gaps similar to silicon. 31 A key property of graphyne are the larger rings, compared with the six-member rings in graphene, making it possible to introduce atoms in the same plane as the defect-free carbon sheet.…”

“…A dilute concentration of select TM atoms at interstitial positions in graphyne has been found to induce half-metallicity. 34,35 J. He et al studied the geometric structures and electronic properties of one dimensional TM nanowires on graphyne.…”

“…1(a) illustrates the structure of a two dimensional graphyne sheet. Because of the miniaturization tendency of electronic devices in applications, we cut the two-dimensional material into small stripes such as GyNRs and study the properties of TM-atom doped GyNRs in contrast to previous studies [34][35][36] that reported the geometric and electronic structures of TM-doped graphyne. In addition, whereas previous works studied a dilute concentration of select TM atoms at interstitial positions in graphyne or strands of adjacent TM atoms that form nanowires, we investigated GyNRs doped randomly, though at large concentrations.…”

A theoretical prediction on huge hole and electron mobilities of 6,6,18-graphdiyne nanoribbons

“…It is desirable to find a material with both large hole and electron mobilities, for ease of fabrication in electronic industry. Previous works focused mainly on γ-graphdiyne [4,5,[9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28] and a few focused on α-graphdiyne [29][30][31]. However, there should be other types of graphdiynes that also have two acetylenic linkages (diyne).…”