Electronic and magnetic properties in Mn‐doped IIIA‐nitride monolayers

Abstract

Based on first-principles calculations plus Hubbard U, we have studied the electronic structure and magnetic properties of Mndoped IIIA-nitride monolayers. The substitution of Mn for Al or Ga atom induces a total magnetic moment of 4.00 m B per dopant, independent of the choice of functional. The doped AlN system is half-metallic at GGA þ U (<5 eV) level, but is a magnetic semiconductor at the HSE06 and GGA þ U (!5 eV) levels. The doped GaN system is a magnetic semiconductor at these two levels. The Mn-doped InN converts into metal without magnetism, due to the robust p-d hybridization between the Mn-3d and N-2p states and the delocalized sd states. The Mn atoms have a clear clustering tendency with the FM state in the AlN and GaN hosts. The long-ranged ferromagnetic coupling is observed along the Á Á ÁN-Al/GaÁ Á Á zigzag edge directions, which can be attributed to p-d hybridization mechanism. These results suggest that the Mndoped AlN and GaN monolayers are promising candidates for preparing spintronic devices at the nanoscale.

Modulating spintronic properties of transition metals doped GaN nanotubes with high Curie temperature

“…For both nanotubes, the periodicity of nanotubes is in the z‐direction, and to avoid the interactions between adjacent nanotubes, a vacuum space of at least 10 Å in the x and y directions is considered. Then as the previous work showed, the TM atoms favor to substitute at the Ga site [22–24, 35, 36], in every supercell, one or two Ga atoms substituted by TM atoms (TMGa 19 N 20 and TM 2 Ga 18 N 20 ) for (5, 0) and (TMGa 17 N 18 and TM 2 Ga 16 N 18 ) for (3, 3) GaNNTs with 5% and 10%, and 5.5% and 11% impurity has made for (5, 0) and (3, 3) respectively. Different sites for 10% and 11% impurity concentration doped (5, 0) and (3, 3) GaNNTs are shown in Figures 2 and 3, respectively.…”

“…As can be seen in Tables 5 and 6, our results show the Curie temperature for Cr and Mn are greater than the room temperature. Previous works have predicted long-ranged FM coupling with a high Curie temperature above room temperature in Mn-doped GaN monolayers [36] and GaN bulk structures [37]. Kang et al obtained the values of Curie temperature ranging from 350 to 600 K for Mn-doped GaN bulk structures [37].…”

Point Defects in Buckled Honeycomb PAs Monolayer: A Systematic Study of Stability, Electronic, and Magnetic Properties

“…[4,5] Motivated by the intriguing properties of graphene and its successful applications, [6,7] a large number of 2D semiconductor materials have been experimentally synthesized and theoretically predicted. In this regard, it can be mentioned III-V family with boron nitride (BN) as representative [8,9] besides other nitrides and phosphides, [10][11][12] transition metal dichalcogenides, [13][14][15][16] I-VII group, [17,18] II-VI group atom, [19,20] IV-IV group, [21,22] and V-V group, [23,24] among others. So far, 2D materials have exhibited prospects to be applied in a wide range of technological and practical applications such as sensing, [25,26] optoelectronics and electronics, [27,28] spintronics, [29,30] photovoltaics, [31,32] catalysis, [33,34] and energies.…”