Systematic Theoretical Investigations for Crystal Structure Deformation in Group‐III Nitrides: A First‐Principles Study

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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“…Similarly, it is also the energetically most favorable mode for h‐AlN, h‐GaN, and h‐InN. [ 106–108 ]…”

Section: Properties Of 2d Iii‐nitride Materialsmentioning

confidence: 99%

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

et al. 2021

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“…This stacking sequence has been found to be more stable than the other stacking sequences for AlN and GaN. 23) In order to take account of the van der Waals interlayer interaction in the Hex structure, we employ the DFT-D3 code. 24) In this method, the DFT-D3 total energy is equal to the sum of the corresponding conventional DFT energy and a correction value based on a damped atompairwise potential.…”

mentioning

confidence: 99%

Effects of lattice constraint on structures and electronic properties of BAlN and BGaN alloys: A first-principles study

Akiyama¹,

Nakamura²,

T³

2018

Appl. Phys. Express

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Structures and electronic properties of BxAl1−xN and BxGa1−xN alloys are investigated on the basis of density functional calculations. We find that the wurtzite structure is stabilized over a wide range of alloy composition, and lattice constraint by the substrate affects the relative stability of the wurtzite and graphitic hexagonal structures. We also reveal that BxAl1−xN with wurtzite structure possesses a direct bandgap owing to lattice constraint by AlN, whereas BxGa1−xN, without lattice constraint, has a direct bandgap over a wide range of B compositions. The results suggest that the structural and electronic properties of BxAl1−xN and BxGa1−xN can be controlled by varying the alloy composition and lattice constraint.

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“…To check of validity our BOP, we compare the cohesive energy difference between the Hex and WZ structures ∆ Hex�WZ =E Hex − E WZ , where E Hex and E WZ are the cohesive energy of the Hex and WZ structures with that obtained by DFT calculations. [36] The calculated ∆ Hex�WZ by the B x Ga 1-x N alloys, the origin for the stabilization of the ZB structure at x ≥ 0.25 is explained by considering the energy difference between the WZ and ZB structures ∆ WZ�ZB of BN, AlN, and GaN in the Equation (6). The calculated ∆ WZ�ZB in BN is large (+17 meV⋅atom �1 ) compared with those in AlN and GaN (−5 meV⋅atom �1 ) as shown in Table 1, so that the incorporation of B atoms in AlN and GaN results in the stabilization of the ZB structure.…”

Section: Resultsmentioning

confidence: 99%

“…In this study, β and γ are newly determined to reproduce the cohesive energy difference between the WZ and 5-fold coordinated Hex structures obtained by DFT calculations. [36,37] The values of β and γ are 84305.8059 (9.8245) and 6.1790 (1.7309) for AlN (GaN), respectively. It should be noted that the calculated cohesive energies and equilibrium interatomic distances for various structures (e.g.…”

Section: Computational Methods and Modelmentioning

confidence: 99%

Effect of Film Thickness on Structural Stability for BAlN and BGaN Alloys: Bond‐Order Interatomic Potential Calculations

Hasegawa

Akiyama

Pradipto

et al. 2020

Physica Status Solidi (b)

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The effects of film thickness on the relative stability among 5-fold coordinated hexagonal, 4-fold coordinated wurtzite and zinc blende structures in BAlN and BGaN alloys are theoretically investigated based on empirical bond-order potential calculations. It is revealed that the trend of stable structure in BAlN alloys is different from that of BGaN alloys. The film thickness for the stabilization of the hexagonal structure increases with boron composition x for B x Ga 1-x N alloys, while the thickness decreases for B x Al 1-x N alloys. The difference in the stabilization of the hexagonal structure between B x Al 1-x N and B x Ga 1-x N alloys is due to the inhibition of in-plane lattice relaxation in B x Al 1-x N alloys. These results suggest that our approach using the bond-order potential is feasible to investigate the stability of alloy systems with not only tetrahedrally coordinated forms such as the wurtzite and zinc blende structures but also specific forms containing the 5-fold coordinated hexagonal structure. IntroductionTwo-dimensional (2D) atomic layer materials such as graphene, [1] transition metal dichalcogenides, [2] and hexagonal (Hex) structured boron nitride have currently been paid much attention for applications in nanodevices. As a dielectric substrate for electronic devices, 3-fold coordinated Hex BN has attracted much attention in recent years. However, this material is fabricated only in the form of small flakes. [3] There has been a limited amount fabricated in the

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Systematic Theoretical Investigations for Crystal Structure Deformation in Group‐III Nitrides: A First‐Principles Study

Cited by 6 publications

References 29 publications

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

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

Effects of lattice constraint on structures and electronic properties of BAlN and BGaN alloys: A first-principles study

Effect of Film Thickness on Structural Stability for BAlN and BGaN Alloys: Bond‐Order Interatomic Potential Calculations

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