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

Akiyama, Toru; Nakamura, Kohji; T, Ito

doi:10.7567/apex.11.025501

Cited by 8 publications

(9 citation statements)

References 28 publications

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“…Specifically, A characteristic case of ordering in a III-V semiconductor alloy system is the case of GaInP. In this system, superlattices emerge in the [111] direction. 99 For this particular system, the ordering was attributed to surface phenomena rather than bulk thermodynamics.…”

Section: Discussionmentioning

confidence: 99%

“…15,[105][106][107] The electronic properties of the above mentioned materials have been previously investigated. [108][109][110][111] AlGaN is an exception due to the relatively small lattice mismatch between GaN and AlN. The critical temperature for the miscibility gap is estimated theoretically at 70 K indicating that solid solutions of any composition are possible for AlGaN.…”

Section: Discussionmentioning

confidence: 99%

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First-principles study of the impact of the atomic configuration on the electronic properties of AlxGa1−xN alloys

2019

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We employ first principles calculations in the formalism of standard and hybrid density functional theory to study the electronic and structural properties of wurtzite AlxGa1−xN alloys. We address the discrepancies observed in literature regarding essential electronic properties of these alloys and we investigate the dependence of these properties on the atomic ordering and composition. We show that the bowing parameter is significantly affected by the atomic ordering, ranging from zero to strong downward bowing. The effects of atomic ordering of the alloys on their band offset with respect to the pure phases is also investigated. Finally, using the effective band structure approach, we study the electronic band structure of the random alloys.

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

First-principles study of the impact of the atomic configuration on the electronic properties of AlxGa1−xN alloys

2019

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“…[11][12][13] It was also shown that BGaN exhibits a similar optical gain to GaN. 14 However, for wurtzite phase BGaN, the influence of boron on the bandgap of the alloy is not evident, 15 since theoretical works predict blueshift of the bandgap, 13 while experimental results show the opposite trend 8,16,17 for samples with boron content up to 5.5%. This discrepancy may be explained by alloy fluctuations in experimentally examined samples and computational limitations concerning the simulation of low boron contents.…”

Section: Introductionmentioning

confidence: 99%

Boron influence on bandgap and photoluminescence in BGaN grown on AlN

Zdanowicz

Iida

Pawlaczyk

et al. 2020

Journal of Applied Physics

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Since the BGaN alloy is considered a promising material in the wide range of optoelectronic applications, a detailed study of its band structure and optical properties is highly demanded. Here, B x Ga 1Àx N layers with 0.5%, 1.1%, and 1.2% B were grown by metalorganic vapor-phase epitaxy on AlN/sapphire templates and investigated by structural and optical methods. The bandgaps of the investigated alloys were examined by contactless electroreflectance (CER) spectroscopy. Because no GaN layer is present in the investigated samples, the detected CER resonances do not overlap with the GaN-related signal, which is typical for BGaN layers grown on GaN templates. Thus, the energy of the bandgap-related transition in BGaN samples can be unambiguously determined from the resonances observed in the CER spectra. The boron-induced redshift of the bandgap was determined to be about 60 meV/% B for the studied samples. By means of photoluminescence measurements, the deteriorating optical quality of samples with increasing boron content is shown as the decreasing bandgapto defect-related emission intensity ratio. What is more, the defect-related emission is shifted from typical for GaN yellow range to the red and is located at 1.9 eV for all BGaN samples.

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“…The stabilization of B x Al 1-x N alloys with 5-fold coordinated Hex structure is consistent with that obatined by DFT calculations. [30] On the other hand, the stabilization of B x Ga 1-x N alloys with 5-fold coordinated Hex structure obtained by the BOP is overestimated compared with DFT calculations. [30] The origin of large value and nonlinear behavior in ∆ Hex�WZ around x = 0.25 in B x Al 1-x N alloys is explained by considering bond length distribution of Al-N and B-N bonds.…”

Section: Resultsmentioning

confidence: 93%

“…[30] On the other hand, the stabilization of B x Ga 1-x N alloys with 5-fold coordinated Hex structure obtained by the BOP is overestimated compared with DFT calculations. [30] The origin of large value and nonlinear behavior in ∆ Hex�WZ around x = 0.25 in B x Al 1-x N alloys is explained by considering bond length distribution of Al-N and B-N bonds. Figure 3 There are differences between Al-N and B-N bonds around 0.08 Å, indicating the bimodal distribution.…”

Section: Resultsmentioning

confidence: 93%

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

Cited by 8 publications

References 28 publications

First-principles study of the impact of the atomic configuration on the electronic properties of AlxGa1−xN alloys

First-principles study of the impact of the atomic configuration on the electronic properties of AlxGa1−xN alloys

Boron influence on bandgap and photoluminescence in BGaN grown on AlN

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

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