Electronic and optical properties of AlN nanosheet: An ab initio study

Valedbagi, Sh.; Fathalian, Ali; Elahi, Seyed Mohammad

doi:10.1016/j.optcom.2013.06.061

Cited by 49 publications

(33 citation statements)

References 39 publications

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“…The graphene-like AlN monolayer (g-AlN) is first studied and compared with the previous results, and is used for testing the correction and the reliability of our calculation. The lattice constant and the bond length are 3.128 Å and 1.806 Å for monolayer g-AlN, which are in accordance with the previous study values of 3.126 Å and 1.80 Å, respectively [40,41]. The lattice constants of bulk Wurtzite AlN (WZ-AlN) are also studied and the calculated results (a=b=3.11 Å, c=4.99 Å) are proved to be in agreement with previous experimental and theoretical work [28,42].…”

Section: Porous Structure and Stabilitysupporting

confidence: 92%

Novel porous aluminum nitride monolayer: a first-principles study

Luo¹,

Hu²,

Jia³

2020

J. Phys.: Condens. Matter

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By using ab inito calculations within Density Functional Theory, we have explored the possible structures and various properties of porous AlN monolayer materials. Two kinds of porous AlN (H-and T-) monolayer are identified, and the phonon dispersion spectrum together with the ab inito molecular dynamics simulations demonstrate that their structures are stable. We further show that these AlN (Hand T-) porous monolayers have well-defined porous nanostructures and even higher specific surface areas, namely, 2863 m 2 /g and 2615 m 2 /g, which can be comparable with graphene (2630 m 2 /g), and can also be maintained evenly at high temperatures (˃1300K). Furthermore, both porous monolayers exhibit semiconductor properties with 2.89 eV and 2.86 eV indirect band gap, respectively. In addition, the electronic structures of such porous monolayers can be modulated by strains. The band gap of porous T-AlN monolayer experiences an indirect-direct transition when biaxial strain is applied. A moderate 2 / 18 −9% compression can trigger this gap transition. These results indicate that the porous AlN monolayer may potentially be used for optoelectronic applications, as well as for underlying catalysts in the future.

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Section: Porous Structure and Stabilitysupporting

confidence: 92%

Novel porous aluminum nitride monolayer: a first-principles study

Luo¹,

Hu²,

Jia³

2020

J. Phys.: Condens. Matter

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“…It expands into the group-III nitrides involving the most recognizable example at present, the 2D hexagonal BN [6][7][8], but also hexagonal AlN [9][10][11][12], and hexagonal GaN [13]. More recently elemental phosphorus has been demonstrated to be stable in different structures [14,15].…”

Section: Introductionmentioning

confidence: 99%

Spin-orbit-induced gap modification in buckled honeycomb XBi and XBi₃(X = B, Al, Ga, and In) sheets

Freitas

Mota

Rivelino

et al. 2015

J. Phys.: Condens. Matter

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The band structure and stability of XBi and XBi3 (X = B, Al, Ga, and In) single sheets are predicted using first-principles calculations. It is demonstrated that the band gap values of these new classes of two-dimensional (2D) materials depend on both the spin-orbit coupling (SOC) and type of group-III elements in these hetero-sheets. Thus, topological properties can be achieved, allowing for viable applications based on coherent spin transport at room temperature. The spin-orbit effects are proved to be essential to explain the tunability by group-III atoms. A clear effect of including SOC in the calculations is lifting the spin degeneracy of the bands at the  of the Brillouin zone. The nature of the band gaps, direct or indirect, is also tuned by SOC, and by the appropriate X element involved. It is observed that, in the case of XBi single sheets, band inversions naturally occur for GaBi and InBi, which exhibit band gap values around 172 meV. This indicates that these 2D materials are potential candidates for topological insulators. On the contrary, a similar type of band inversion, as obtained for the XBi, was not observed in the XBi3 band structure. In general, the calculations, taking into account SOC, reveal that some of these buckled sheets exhibit sizable gaps, making them suitable for applications in room-temperature spintronic devices.

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“…As a result, the bonding between Al and N gains an ionic character in contrast to the purely covalent bond in graphene . Therefore, the charge transfer from Al to N dominates several properties of 2D AlN monolayer including the opening of the band gap . Our calculations show that there is an indirect band gap of 2.96 eV in band structure of pure 2D AlN nanosheet, and, as can be seen in Fig.…”

Section: Resultsmentioning

confidence: 57%

Magnetic properties in AlN nanosheet doped with alkali metals: A first-principles study

Xiao¹,

Wang²,

Rong³

et al. 2016

Phys. Status Solidi B

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The structural, electronic, and magnetic properties of the twodimensional (2D) AlN nanosheet doped with nonmagnetic (NM) atoms X(¼Li, Na, and K) are investigated by first principle calculations. We find that the X atoms lie out of the 2D AlN nanosheet, while the structures are metastable when the dopants are situated in the plane of the nanosheets. The total magnetic moments induced by doping are 2.0m B per supercell which mainly originated from the spin-polarized holes localized on the three N atoms surrounding the dopant for all the doped AlN nanosheets. The substitution results in deep p-type acceptor levels which consist of the unoccupied N-2p orbitals. Magnetic coupling calculations demonstrate that FM states are energetically favorable when two X atoms are far away from each other while anti-ferromagnetic states are energetically favorable when two X atoms adjoin in the crystal lattice. Remarkably, calculations show that K-doped AlN nanosheet has room temperature ferromagnetism within fairly low concentration (of 5.56% doping). (2D) honeycomb network of carbon atoms, draws much attention because of its unique properties such as high electron mobility even at room temperature (RT) and anomalous quantum Hall effect [5]. Inspired by graphene, many other graphene-like 2D analogous nanostructures such as silicene [6][7][8]10], MoS 2 [11][12][13][14], hafnene [15,16], phosphorene [17,18], and lots of III-V compounds were also attracted intensive attentions due to their promising potentials for future nanoelectronics and spintronics applications. In the III-V compounds family, AlNbased nanostructures have been attracting increasing attention experimentally and theoretically. As a wide direct bandgap (6.2 eV at RT) [19] semiconductor with extraordinary physical properties such as small thermal expansion

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Electronic and optical properties of AlN nanosheet: An ab initio study

Cited by 49 publications

References 39 publications

Novel porous aluminum nitride monolayer: a first-principles study

Novel porous aluminum nitride monolayer: a first-principles study

Spin-orbit-induced gap modification in buckled honeycomb XBi and XBi₃(X = B, Al, Ga, and In) sheets

Magnetic properties in AlN nanosheet doped with alkali metals: A first-principles study

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Electronic and optical properties of AlN nanosheet: An ab initio study

Cited by 49 publications

References 39 publications

Novel porous aluminum nitride monolayer: a first-principles study

Novel porous aluminum nitride monolayer: a first-principles study

Spin-orbit-induced gap modification in buckled honeycomb XBi and XBi3(X = B, Al, Ga, and In) sheets

Magnetic properties in AlN nanosheet doped with alkali metals: A first-principles study

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Spin-orbit-induced gap modification in buckled honeycomb XBi and XBi₃(X = B, Al, Ga, and In) sheets