Tuning magnetism of monolayer GaN by vacancy and nonmagnetic chemical doping

Zhao, Qian; Xiong, Zhihua; Qin, Zhenzhen; Chen, Lanli; Wu, Ning; Li, Xingxing

doi:10.1016/j.jpcs.2015.12.002

Cited by 60 publications

(20 citation statements)

References 46 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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“…modified the magnetism in GaN nanosheets by Mg/Si doping with Ga vacancies (V Ga ). [ 146 ] V Ga induces a magnetic moment of approximately 3.0 μ B , which is similar to that of V Al in the AlN nanosheet. When Mg or Si atoms were doped in the GaN nanosheets with V Ga , the magnetic moments were modified to 4.0 and 2.0 μ B , respectively.…”

Section: Properties Of 2d Iii‐nitride Materialsmentioning

confidence: 71%

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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“…(4) Preparation of hybrid ultrathin III-V semiconductors with dopants: chemical doping is an ordinary modification method that can bring unique properties and functions ( Dai et al., 2011 ). The preparation of hybrid ultrathin III-V semiconductors by doping of different dopants may lead to new phenomena, such as magnetic and half-metal characteristics ( Zhao et al., 2016 ). Many methods are employed to prepare doped compounds.…”

Section: Discussionmentioning

confidence: 99%

“…More than that, extrinsic properties of ultrathin III-V semiconductors will appear by introducing vacancies and chemical doping ( Wang et al, 2021 ; Zhao et al., 2016 ). Taking GaN as an example, theoretical prediction shows that the Ga vacancies in 2D GaN lead to nonzero magnetic moments.…”

Section: Properties Of Ultrathin Iii-v Semiconductorsmentioning

confidence: 99%