Interactions of h-AlN monolayer with platinum, oxygen, and their clusters

Ersan, Fatih; Akçay, Aleyna; Gökoğlu, Gökhan; Aktürk, Ethem

doi:10.1016/j.chemphys.2015.03.012

Cited by 13 publications

(10 citation statements)

References 34 publications

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“…The calculated a, d, and E c values of h-AlN are 3.13, 1.81 Å , and 10.56 eV, respectively, in fair agreement with the previous calculations. 20,32,118 On the other hand, a, TABLE II. 3D wurtzite, zincblende, and rocksalt AlN: Lattice constants a ¼ b and c; Al-N bond length d, cohesive energy E c per Al-N pair; bulk modulus B, Poisson's ratio , charge transfer Q Ã b from cation to anion through Bader analysis, 78 Born effective charges Z * , and E g-d=i (d ¼ direct, i ¼ indirect) of wz-, zb-, and rs-AlN crystals calculated by using PBE, HSE (with different mixing parameters a), and G 0 W 0 approaches.…”

Section: D Sl Gan and Aln Structuresmentioning

confidence: 99%

“…145 Adsorption of metal adatoms according to a given pattern can make metallic interconnects on SL GaN and AlN. Through dilute chemisorption or substitution of adatoms, localized acceptor and donor states in the band gap can occur, 118 whereby excess carriers can be attained in these 2D structures; the measurements on the mobilities of excess carriers appear to be important for further research related with 2D GaN and AlN optoelectronics. Not only adsorbates but also the creation of point defects like a vacancy is important, since, for instance, SL GaN or AlN structures acquire permanent magnetic moment through a vacancy of a Ga(Al)-N pair.…”

Section: Composite Structures Of Gan/alnmentioning

confidence: 99%

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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: D Sl Gan and Aln Structuresmentioning

confidence: 99%

Section: Composite Structures Of Gan/alnmentioning

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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“…Earlier, it has been shown that the band gap is reduced when extended line defects are introduced into the honeycomb structures of h-AlN and h-GaN monolayers. 30 More recently, theoretical studies have been published about magnetism due to the adsorption of some non-metal atoms to h-GaN, 31 the adsorption of O and Pt atoms and their clusters on h-AlN, 32 Mg doping of h-AlN 33 and h-GaN 34 and Ga or N single vacancy charged defects in h-GaN. 35 In this work, we studied the chemisorption of several adatoms, H, C, N, O, F, Al, Si, Ga, Ge, and As, and the physisorption of H 2 and O 2 molecules on h-AlN and h-GaN, the substitution of C, N, O, Mg, Al, Si and Ni atoms into h-AlN and the substitution of C, N, O, Al, Si, Cr, Zn, Ga, and Ge into h-GaN in the low concentration limit.…”

Section: Introductionmentioning

confidence: 99%

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

Kadıoğlu

Ersan

Kecik

et al. 2018

Phys. Chem. Chem. Phys.

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We investigated the effects of chemical/substitutional doping, hydrogenation, and anti-site and vacancy defects on the atomic, optoelectronic and magnetic properties of AlN and GaN monolayers. Upon doping of selected atoms, AlN and GaN monolayers can acquire magnetic properties, and their fundamental band gaps are modified by the localized gap states. Spin-polarized gap states broaden into bands at patterned coverage of adatoms, whereby half-metallic or magnetic semiconducting properties can be attained. Specific adatoms adsorbed to Ga atoms break the nearest vertical Ga-N bonds in the GaN bilayer in the heackelite structure and result in changes in the electronic and atomic structure. While adjacent and distant pairs of anion + cation vacancies induce spin polarization with filled and empty gap states, anti-site defects remain nonmagnetic; but both defects induce dramatic changes in the band gap. Fully hydrogenated monolayers are stable only for specific buckled geometries, where one geometry can also lead to an indirect to direct band gap transition. Also, optical activity shifts to the ultra-violet region upon hydrogenation of the monolayers. While H2 and O2 molecules are readily physisorbed on the surfaces of the monolayers with weak van der Waals attraction, they can be dissociated into constituent atoms at the vacancy site of the cation. Our study performed within density functional theory shows that the electronic, magnetic and optical properties of AlN and GaN monolayers can be tuned by doping and point defect formation in order to acquire diverse functionalities.

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“…The tunable electronic properties of 2D group III-nitride heterostructures have been investigated and their potential applications including solar cells have been suggested [16][17][18][19][20]. Chemical functionalization of GaN [21] and AlN [22] monolayers with various adatoms have been shown to provide novel electronic and magnetic properties.…”

Section: Introductionmentioning

confidence: 99%

Characterization of two-dimensional Ga1−Al N ordered alloys with varying chemical composition

Kanlı

Önen

Moğulkoç

et al. 2019

Computational Materials Science

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Interactions of h-AlN monolayer with platinum, oxygen, and their clusters

Cited by 13 publications

References 34 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

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

Characterization of two-dimensional Ga1−Al N ordered alloys with varying chemical composition

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