Magnetic properties of AlN monolayer doped with group 1A or 2A nonmagnetic element: First-principles study

Han, R.; Chen, Xiaoyang; Yan, Yu

doi:10.1088/1674-1056/26/9/097503

Cited by 6 publications

(6 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…First, we obtained lattice constants a = 3.129 Å, c = 5.125 Å for bulk AlN, and a = 3.125 Å for monolayer, which are consistent with previous results [30,31,42]. We considered the doping of Si in bulk AlN.…”

Section: Si Dopants In Bulk Alnsupporting

confidence: 88%

See 1 more Smart Citation

The Theoretical Study of Unexpected Magnetism in 2D Si-Doped AlN

Wan

Kang

et al. 2022

Front. Phys.

View full text Add to dashboard Cite

In this study, the structural and magnetic properties of Si-doped bulk and 2D AlN were systematically investigated by first-principles calculations. Si atoms prefer to substitute Al atoms in both bulk and 2D AlN under N-rich growth conditions. In bulk AlN, Si dopants exhibit a non-magnetic state, uniform distribution, and a strong anisotropic diffusion energy barrier. In contrast to that, Si dopants prefer to form a buckling structure and exhibit a magnetic moment of 1 μB in 2D AlN. At a low Si concentration, Si atoms tend to get together with antiferromagnetic coupling between each other. However, the magnetic coupling among Si atoms changes to ferromagnetic coupling as Si concentration increases, due to the enhanced exchange splitting and delocalized impurity states. At the extreme doping limit, monolayer SiN, along with its analogs GeN and SnN, is a ferromagnetic semiconductor with a large band gap and high Curie temperature. These results indicate that 2D AlN doped by group IV atoms has potential applications in spintronic devices.

show abstract

Section: Si Dopants In Bulk Alnsupporting

confidence: 88%

“…On the other hand, monolayer AlN doped by TM atoms [29] and 1A or 2A main-group elements [30,31] were also reported to have RT ferromagnetism. In previous research, silicon atoms can induce magnetic moments in monolayer AlN by surface adsorption [32], while the substituted Si will transfer to a nonmagnetic (NM) state [32,33].…”

Section: Introductionmentioning

confidence: 99%

The Theoretical Study of Unexpected Magnetism in 2D Si-Doped AlN

Wan

Kang

et al. 2022

Front. Phys.

View full text Add to dashboard Cite

show abstract

“…Until now, d 0 magnetism has been predicted in partially hydrogenated silicene [9], monolayer MoS 2 [10], monolayer AlN [11,12,13], and monolayer SnS 2 [14] doped with NM elements. Gallium Nitride (GaN) is a wide-band-gap semiconductor (∼ 3.4 eV) with a hard and hexagonal crystal structure [15].…”

Section: Introductionmentioning

confidence: 99%

First-principles study of $d^0$ magnetism in group-IV-doped monolayer GaN

Zhao¹,

Guo²,

Ge³

et al. 2023

Preprint

View full text Add to dashboard Cite

In this study, the structural and magnetic properties of group-IVdoped monolayer GaN were systematically investigated by first-principles calculations. Among all the group-IV dopants, only Ge and Sn atoms prefer to substitute the Ga atom of monolayer GaN and form a buckling structure with a magnetic moment of 1 µ B per dopant. The N-rich growth conditions are more desirable for such a substitution process than the Ga-rich grow conditions. With a large diffusion barrier vertical to the monolayer GaN, both Ge and Sn atoms tend to stay on the same side of monolayer GaN with an antiferromagnetic coupling between them. When intrinsic vacancies exist in monolayer GaN, the magnetic moments of group-IV dopants vanish due to the charge transferring from the dopants to Ga or N vacancies. The precondition creation of Ga vacancies, a plentiful supply of Ge or Sn dopants, and the N-rich conditions can be adopted to maintain the magnetic properties of group-IV-doped monolayer GaN. These theoretical results help to promote the applications of 2D GaN-based materials in spintronics.

show abstract

“…[18] When adsorbing atoms or molecules, h-mAlN can be modified to be ferromagnetic. [19,20] Recent studies also hint that h-mAlN can be a candidate for separating CO 2 from gas mixture. [21] Although the functionalizations of h-mAlN with hydrogen and fluorine were studied by some authors, we noted from survey that some details were not considered in those works.…”

Section: Introductionmentioning

confidence: 99%

Electronic, Vibrational, Elastic, and Piezoelectric Properties of H‐, F‐Functionalized AlN Sheets

Yin

Cui

et al. 2021

Physica Status Solidi (b)

View full text Add to dashboard Cite

Hexagonal monolayer AlN (h-mAlN) is an indirect wide-gap semiconductor and is attractive for use in optoelectronic devices. Herein, first-principles calculations are performed to study the electronic, vibrational, elastic, and piezoelectric properties of H and F-functionalized AlN sheets. The results indicate that the H-/ F-functionalized (FAlNH) and fully H-functionalized (HAlNH) sheets are thermodynamically and dynamically stable. FAlNH is a direct bandgap material while HAlNH is still an indirect one. The F(H) atoms in F(H)AlNH bonded with Al act as electron acceptors whereas the H atoms bonded with N are electron donors. Some vibrational modes of these two functionalized systems differ significantly although their structures are similar. Functionalization with the H and F atoms reduces the elastic constants considerably and alters the mechanical performances of both systems. The in-plane piezoelectric constants of the FAlNH (HAlNH) sheet increase (decrease) surprisingly to about three times (one-third) that of h-mAlN. However, the work functions of both systems are enhanced notably. The study provides useful information for modulating the intrinsic properties of h-mAlN for possible applications.

show abstract

Magnetic properties of AlN monolayer doped with group 1A or 2A nonmagnetic element: First-principles study

Cited by 6 publications

References 43 publications

The Theoretical Study of Unexpected Magnetism in 2D Si-Doped AlN

The Theoretical Study of Unexpected Magnetism in 2D Si-Doped AlN

First-principles study of $d^0$ magnetism in group-IV-doped monolayer GaN

Electronic, Vibrational, Elastic, and Piezoelectric Properties of H‐, F‐Functionalized AlN Sheets

Contact Info

Product

Resources

About