Van der Waals stacks of few-layer h-AlN with graphene: an<i>ab initio</i>study of structural, interaction and electronic properties

Santos, Renato Batista dos; Mota, F.; Rivelino, Roberto; Kakanakova‐Georgieva, Anelia; Gueorguiev, Gueorgui Kostov

doi:10.1088/0957-4484/27/14/145601

Cited by 96 publications

(43 citation statements)

References 32 publications

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“…Similarly, the structure, interlayer interaction energy, and electronic properties of SL and few-layer h-AlN on graphene were also investigated within DFT. 115 It was found that dynamically stable few-layer h-AlN can form on graphene, where interlayer interaction between h-AlN layers is stronger than that between h-AlN and graphene. Also, the electron density of h-AlN layers is not significantly modified upon stacking.…”

Section: Effect Of Substratementioning

confidence: 99%

Fundamentals, progress, and future directions of nitride-based semiconductors and their composites in two-dimensional limit: A first-principles perspective to recent synthesis

Kecik

Önen

Konuk

et al. 2018

Applied Physics Reviews

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Potential applications of bulk GaN and AlN crystals have made possible single and multilayer allotropes of these III-V compounds to be a focus of interest recently. As of 2005, the theoretical studies have predicted that GaN and AlN can form two-dimensional (2D) stable, single-layer (SL) structures being wide band gap semiconductors and showing electronic and optical properties different from those of their bulk parents. Research on these 2D structures have gained importance with recent experimental studies achieving the growth of ultrathin 2D GaN and AlN on substrates. It is expected that these two materials will open an active field of research like graphene, silicene, and transition metal dichalcogenides. This topical review aims at the evaluation of previous experimental and theoretical works until 2018 in order to provide input for further research attempts in this field. To this end, starting from three-dimensional (3D) GaN and AlN crystals, we review 2D SL and multilayer (ML) structures, which were predicted to be stable in free-standing states. These are planar hexagonal (or honeycomb), tetragonal, and square-octagon structures. First, we discuss earlier results on dynamical and thermal stability of these SL structures, as well as the predicted mechanical properties. Next, their electronic and optical properties with and without the effect of strain are reviewed and compared with those of the 3D parent crystals. The formation of multilayers, hence prediction of new periodic layered structures and also tuning their physical properties with the number of layers are other critical subjects that have been actively studied and discussed here. In particular, an extensive analysis pertaining to the nature of perpendicular interlayer bonds causing planar GaN and AlN to buckle is presented. In view of the fact that SL GaN and AlN can be fabricated only on a substrate, the question of how the properties of free-standing, SL structures are affected if they are grown on a substrate is addressed. We also examine recent works treating the composite structures of GaN and AlN joined commensurately along their zigzag and armchair edges and forming heterostructures, d-doping, single, and multiple quantum wells, as well as core/ shell structures. Finally, outlooks and possible new research directions are briefly discussed. Published by AIP Publishing. https://doi.

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Section: Effect Of Substratementioning

confidence: 99%

Fundamentals, progress, and future directions of nitride-based semiconductors and their composites in two-dimensional limit: A first-principles perspective to recent synthesis

Kecik

Önen

Konuk

et al. 2018

Applied Physics Reviews

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“…Recent ab initio investigations, motivated by the perspectives for highimpact applications such as room-temperature spintronics at the nanoscale, 3 reported on the structural, vibrational, and electronic properties of single and few-layer graphitic-like AlN, 4 including in heterostructures with graphene. 5 The MOCVD of AlN on epitaxial graphene has also been attempted. 6 MOCVD processes are regulated by a complex interplay between precursor/precursor and precursor/surface reaction thermodynamics and kinetics.…”

Section: Introductionmentioning

confidence: 99%

Ab initio molecular dynamics of atomic-scale surface reactions: insights into metal organic chemical vapor deposition of AlN on graphene

Sangiovanni

Gueorguiev

Kakanakova‐Georgieva

2018

Phys. Chem. Chem. Phys.

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Metal organic chemical vapor deposition (MOCVD) of group III nitrides on graphene heterostructures offers new opportunities for the development of flexible optoelectronic devices and for the stabilization of conceptually-new two-dimensional materials. However, the MOCVD of group III nitrides is regulated by an intricate interplay of gas-phase and surface reactions that are beyond the resolution of experimental techniques. We use density-functional ab initio molecular dynamics (AIMD) with van der Waals corrections to identify atomistic pathways and associated electronic mechanisms driving precursor/surface reactions during metal organic vapor phase epitaxy at elevated temperatures of aluminum nitride on graphene, considered here as model case study. The results presented provide plausible interpretations of atomistic and electronic processes responsible for delivery of Al, C adatoms, and C-Al, CH, AlNH admolecules on pristine graphene via precursor/surface reactions. In addition, the simulations reveal C adatom permeation across defect-free graphene, as well as exchange of C monomers with graphene carbon atoms, for which we obtain rates of ∼0.3 THz at typical experimental temperatures (1500 K), and extract activation energies E = 0.28 ± 0.13 eV and attempt frequencies A = 2.1 (×1.7) THz via Arrhenius linear regression. The results demonstrate that AIMD simulations enable understanding complex precursor/surface reaction mechanisms, and thus propose AIMD to become an indispensable routine prediction-tool toward more effective exploitation of chemical precursors and better control of MOCVD processes during synthesis of functional materials.

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“…This observation has been explained by density functional theory (DFT) calculations that h‐BN has an energetic advantage over WZ by eliminating the unstable dipole moment when the number of the hexagonal layers is smaller than a certain value . By the same scheme, it has been predicted that h‐BN may also be stabilized in other WZ crystals such as AlN, GaN, and SiC …”

Section: Dft Calculations For 14 Selected Ab Compounds Together Withmentioning

confidence: 99%

“…[10] By the same scheme, it has been predicted that h-BN may also be stabilized in other WZ crystals such as AlN, GaN, and SiC. [11][12][13] According to previous experimental and theoretical studies, two ways have been used to observe the h-BN structure in WZ crystals: (1) by applying an external pressure; (2) by reducing the number of the hexagonal layers in WZ crystals. In both ways, the h-BN structure is stabilized enthalpically/energetically.…”

mentioning

confidence: 99%

Thermally Induced Wurtzite to h‐BN Structural Transition

Zhang

Fan

2018

Physica Rapid Research Ltrs

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Wurtzite (WZ) and hexagonal boron nitride (h‐BN) are closely related crystal structures, both of which belong to the hexagonal crystal family. However, the WZ structure is commonly found in binary compounds such as ZnO and CdS, whereas crystals having a h‐BN structure are very rare. In this study, a WZ→h‐BN structural transition is predicted to take place at high temperatures using molecular dynamic simulations with a generic pair potential model. This transition is entropically driven, whereby cations in crystal show extremely high mobility and are able to jump between nearby lattice sites when the temperature is higher than the critical point. Density function theory calculations for 14 AB compounds show that ZnO is the best candidate material that will undergo the WZ→h‐BN transition at high temperatures. This study predicts a new ferroelectric–paraelectric phase transition in WZ crystals that will change the materials’ physical properties such as piezoelectricity and pyroelectricity.

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Van der Waals stacks of few-layer h-AlN with graphene: anab initiostudy of structural, interaction and electronic properties

Cited by 96 publications

References 32 publications

Fundamentals, progress, and future directions of nitride-based semiconductors and their composites in two-dimensional limit: A first-principles perspective to recent synthesis

Fundamentals, progress, and future directions of nitride-based semiconductors and their composites in two-dimensional limit: A first-principles perspective to recent synthesis

Ab initio molecular dynamics of atomic-scale surface reactions: insights into metal organic chemical vapor deposition of AlN on graphene

Thermally Induced Wurtzite to h‐BN Structural Transition

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