Electronic structures and magnetic properties of Zn- and Cd-doped AlN nanosheets: A first-principles study

Abstract

In this paper, the magnetic properties, electronic structures and the stabilities of Zn/Cd incorporated two-dimensional AlN nanosheets are investigated by the first-principles method. Numerical results indicate that Zn and Cd substituting Al atom in AlN nanosheets introduce some holes into the 2p orbitals of the N atoms, and the holes mainly come from spindown 2p orbitals of the N atoms. The magnetic moment of 1.0 µ B is produced by Zn/Cd doping AlN nanosheets, and the main component of the magnetic moment of the system is contributed by the partially filled 2p states of the N atoms around the dopant. In particular, when Zn/Cd substituting Al atoms, the magnetic coupling is found to be ferromagnetic. We attribute the hole-mediated p-d interaction to the created ferromagnetic coupling. More importantly, the result of formation energy indicates that Al atom is more inclined to be replaced by Zn atom rather than Cd. This finding is beneficial to developing the spin electronic devices.

First principles study on modulating electronic and optical properties with h-BN intercalation in AlN/MoS2 heterostructure

“…From the results shown in figure 6, AlN monolayer has an indirect bandgap, h-BN and MoS 2 both exhibit direct bandgap characteristic. The calculated bandgap values of AlN, BN and MoS 2 were 2.852 eV, 4.657 eV and 1.693 eV, respectively, while 3.890 eV, 5.594 eV, 2.057 eV for each one with HSE06 function [46][47][48]. The calculation results of the PBE function underestimates the band gap [49], while the results of the HSE06 function were closer to the experimental values.…”

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

“…[29][30][31][32] In addition, it was predicted experimentally that Zn can be incorporated into an AlN solid solution, [33] and correspondingly, it has been confirmed theoretically that Zn/Cd doping can induce magnetism in an AlN nanosheet. [34] To date, in contrast with the wide study of the electronic structure and magnetic properties of doped monolayer AlN, the effects of group 1A and group 2A dopants in monolayer AlN have not been investigated. Therefore, this paper focuses on the electronic structures, magnetic properties, and the mechanism of magnetization in an AlN monolayer doped with group 1A and 2A nonmagnetic elements X (X = Li, Na, K, Be, Mg, Ca), within the framework of first-principles studies.…”

Multiscale modeling reveals aluminum nitride as an efficient propane dehydrogenation catalyst

“…These properties include high thermal conductivity, high temperature stability, high corrosion resistance, high mechanical strength, non-toxicity, and good chemical stability. 28–32 For instance, aluminum and gallium nitrides (AlN and GaN) exhibit higher thermal conductivity than γ-Al 2 O 3 , which promotes heat transfer within the catalyst beds during reactions. 33 Generally, catalysts with high thermal conductivity could efficiently avoid local overheating of the surface, which minimizes sintering in thermal catalysis.…”