Structural, electronic, and magnetic properties of 3d transition metal doped GaN nanosheet: A first-principles study

Abstract

We have performed the first‐principles calculations on the structural, electronic, and magnetic properties of 3d transition‐metal™ (Cr, Mn, Fe, Co, and Ni) atoms doped 2D GaN nanosheet. The results show that 3d TM atom substituting one Ga leads to a structural reconstruction around the 3d TM impurity compared to the pristine GaN nanosheet. The doping of TM atom can induce magnetic moments, which are mainly located on the 3d TM atom and its nearest‐neighbor N atoms. It is found that Mn‐ and Ni‐doped GaN nanosheet with 100% spin polarization characters seem to be good candidates for spintronic applications. When two Ga atoms are substituted by two TM dopants, the ferromagnetic (FM) ordering becomes energetically more favorable for Cr‐, Mn‐, and Ni‐doped GaN nanosheet with different distances of two TM atoms. On the contrary, the antiferromagnetic (AFM) ordering is energetically more favorable for Fe‐doped GaN nanosheet. In addition, our GGA + U calculations show the similar results with GGA calculations. © 2016 Wiley Periodicals, Inc.

Theoretical research on p‐type doping two‐dimensional GaN based on first‐principles study

“…We cut an atomic layer of wurtzite GaN model along [0001] direction and then build a 4 × 4 × 1 supercell to get 2D GaN monolayer 17,25 . The modeling details of pristine GaN monolayer are presented in Data S1.…”

“…The modeling details of pristine GaN monolayer are presented in Data S1. As we all know, sp 2 bonding in 2D monolayer is more powerful than sp 3 bonding in bulk materials, and pristine GaN monolayer would change from a buckled structure to a planar structure after optimization 17,28 . Through previous studies, we can realize that the buckled 2D GaN could be obtained by fluorination, hydrogenation, or applying strain 14,29,30 .…”

“…At the same time, due to the unique confinement structure, 2D GaN has new mechanical, 11,12 electronic and optical characteristics 13 . And they could be effectively controlled by chemical functionalization, 14 electric field, 15 doping, 16‐21 and adsorption 22‐25 . These make researchers have a great interest on 2D GaN, which is prospective for playing an important role in nano‐devices such as sterilization and water‐purification applications.…”

“…Xia et al 16 have discussed stability and transition energy level of only Mg‐doped GaN monolayer under N‐rich conditions. Chen et al 17 and Li et al 18,19 have reported that 3d transition metal doping can produce magnetism and change electronic properties and atomic structure of 2D GaN. Zhao et al 20 have investigated magnetic properties of Mn‐doped 2D GaN.…”

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

“…Mn‐doped III–V‐based diluted magnetic semiconductors have attracted a lot of attention as the promising DMSs . However, most experimental and theoretical work in Mn‐doped III–V‐based DMSs focuses on the corresponding bulk materials, and two‐dimensional (2D) Mn‐doped IIIA‐nitrides are rarely explored . Regulating spin ordering in 2D materials meets the needs of the tendency toward miniaturization of electronic devices.…”