Chemical and substitutional doping, and anti-site and vacancy formation in monolayer AlN and GaN

Kadıoğlu, Yelda; Ersan, Fatih; Kecik, D.; Aktürk, Olcay Üzengi; Aktürk, Ethem; Çiraci, S.

doi:10.1039/c8cp02188k

Cited by 49 publications

(34 citation statements)

References 56 publications

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“…The PBE calculations result in a pure g-GaN ML band gap of 1.94 eV, whereas, when the band gap was corrected by HSE calculation, an energy gap of 3.21 eV was obtained. Both band gap values are consistent with the previously reported results [30][31][32][33][34][35][36][47][48][49] . Moreover, the pure g-GaN ML exhibits nonmagnetic behavior.…”

Section: D Gan Monolayersupporting

confidence: 93%

Tuning the Electronic Properties of Hexagonal Two-Dimensional GaN Monolayers via Doping for Enhanced Optoelectronic Applications

Alaal

Roqan

2018

ACS Appl. Nano Mater.

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We explore structural, electronic and magnetic properties of two-dimensional (2D) gallium nitride (GaN) monolayer (ML) doped with different elements belonging to the groups III−VI, using density-functionaltheory (DFT) with the Perdew-Burke-Ernzerhof (PBE) functional and the screened hybrid functional (HSE06) approaches as well as molecular dynamics (MD) simulations. Dopant interactions in Ga-and Nrich environments are investigated by varying their concentrations from 1.38% to 5.5%. Our calculations reveal that oxygen and aluminium impurities are the most preferred candidates under Ga-and N-rich conditions, respectively. The electronic structure studies indicate that dopants containing an even number of valence electrons introduce magnetic behavior with spin-polarized properties, or n-type conductivity with nonmagnetic features, depending on the stoichiometric III/V ratio during growth. Dopants with an odd number of valence electrons modify the GaN ML band structure from indirect to direct bandgap at the Γ point, depending on dopant types at different III/V ratios as well as substitutional site. The calculated charge transfer explains the dopants' influence on the band structure and bond nature. The HSE calculations of doped g-GaN MLs show a 0.23−1.48 eV increase in the band gaps including the spin polarized band structures when compared with their PBE values. MD calculations suggest high structural stability at high growth temperatures. Such dopant-induced modifications in structural and physical properties of 2D GaN ML could potentially allow use of this material in diverse electronic, optoelectronic and spintronic applications.

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Section: D Gan Monolayersupporting

confidence: 93%

Tuning the Electronic Properties of Hexagonal Two-Dimensional GaN Monolayers via Doping for Enhanced Optoelectronic Applications

Alaal

Roqan

2018

ACS Appl. Nano Mater.

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“…If the initial buckling height was set to be small in the simulation of structure relaxation, one may finally predict a planar Si Al configuration in spin-polarized calculations. That may be the reason for the difference between our results and previous work [32,33]. The other diffusion pattern is through lowenergy adsorption sites on the same side of the AlN sheet, which is Si T,N − Si H − Si T,N pathway (Figure 4C).…”

Section: Si Dopants In 2d Alncontrasting

confidence: 89%

“…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]. However, Gupta et al predicted that substituted Si could exhibit a magnetic moment in monolayer BN, which has a lattice structure similar to monolayer AlN [34].…”

Section: Introductionmentioning

confidence: 99%

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

Wan

Kang

et al. 2022

Front. Phys.

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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.

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“…The basic electronic and magnetic properties of a perfect 2D h‐III‐nitride are listed in Table 4 . [ 100,102,106,110–120 ]…”

Section: Properties Of 2d Iii‐nitride Materialsmentioning

confidence: 99%

2D III‐Nitride Materials: Properties, Growth, and Applications

et al. 2021

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2D III‐nitride materials have been receiving considerable attention recently due to their excellent physicochemical properties, such as high stability, wide and tunable bandgap, and magnetism. Therefore, 2D III‐nitride materials can be applied in various fields, such as electronic and photoelectric devices, spin‐based devices, and gas detectors. Although the developments of 2D h‐BN materials have been successful, the fabrication of other 2D III‐nitride materials, such as 2D h‐AlN, h‐GaN, and h‐InN, are still far from satisfactory, which limits the practical applications of these materials. In this review, recent advances in the properties, growth methods, and potential applications of 2D III‐nitride materials are summarized. The properties of the 2D III‐nitride materials are mainly obtained by first‐principles calculations because of the difficulties in the growth and characterizations of these materials. The discussion on the growth of 2D III‐nitride materials is focused on 2D h‐BN and h‐AlN, as the developments of 2D h‐GaN and h‐InN are yet to be realized. Therefore, applications have been realized mostly based on the 2D h‐BN materials; however, many potential applications are cited for the entire range of 2D III‐nitride materials. Finally, future research directions and prospects in this field are also discussed.

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Chemical and substitutional doping, and anti-site and vacancy formation in monolayer AlN and GaN

Cited by 49 publications

References 56 publications

Tuning the Electronic Properties of Hexagonal Two-Dimensional GaN Monolayers via Doping for Enhanced Optoelectronic Applications

Tuning the Electronic Properties of Hexagonal Two-Dimensional GaN Monolayers via Doping for Enhanced Optoelectronic Applications

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

2D III‐Nitride Materials: Properties, Growth, and Applications

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