Ab-initio calculation of electronic structure and optical properties of AB-stacked bilayer α-graphyne

Behzad, Somayeh

doi:10.1016/j.physe.2016.05.014

Cited by 18 publications

(10 citation statements)

References 28 publications

(32 reference statements)

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“…The directed investigation of the GDY layers is discussed in the Characterization Methods part of this Review. The carbon rings in bilayer and trilayer structures of GDY are stably stacked in AB and ABA mode of Bernal manner, respectively. , In the case of GDY model with bilayer structure, the direct band gaps were calculated to be 0.35 for the most-stable packing configuration and 0.14 eV for the second-most-stable packing configuration. As for the trilayer GDYs, the band gaps were estimated to range from 0.18 to 0.33 eV.…”

Section: Basic Structure and Band Gap Engineering: Theoretical Study ...mentioning

confidence: 99%

Progress in Research into 2D Graphdiyne-Based Materials

et al. 2018

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Graphynes (GYs) are carbon allotropes with single-atom thickness that feature layered 2D structure assembled by carbon atoms with sp - and sp - hybridization form. Various functional theories have predicted GYs to have natural band gap with Dirac cones structure, presumably originating from inhomogeneous π-bonding between those carbon atoms with different hybridization and overlap of the carbon 2p orbitals. Among all the GYs, graphdiyne (GDY) was the first reported to be prepared practically and, hence, attracted the attention of many researchers toward this new planar, layered material, as well as other GYs. Several approaches have been reported to be able to modify the band gap of GDY, containing invoking strain, boron/nitrogen doping, nanoribbon architectures, hydrogenation, and so on. GDY has been well-prepared in many different morphologies, like nanowires, nanotube arrays, nanowalls, nanosheets, ordered stripe arrays, and 3D framwork. The fascinating structure and electronic properties of GDY make it a potential candidate carbon material with many applications. It has recently revealed the practicality of GDY as catalyst; in rechargeable batteries, solar cells, electronic devices, magnetism, detector, biomedicine, and therapy; and for gas separation as well as water purification.

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Section: Basic Structure and Band Gap Engineering: Theoretical Study ...mentioning

confidence: 99%

Progress in Research into 2D Graphdiyne-Based Materials

et al. 2018

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“…19 Moreover, the AB stacking has a parabolic band structure that is similar to Bernal bilayer graphene. 40,45,46 Results for the band structures of the armchair and zigzag a-BGyNRs of distinct widths, given by N A and N Z , respectively, are shown in Fig. 2, and are discussed in more detail in the following sections.…”

Section: Electronic Structurementioning

confidence: 99%

Exploring the enhancement of the thermoelectric properties of bilayer graphyne nanoribbons

Rodrigues

Lage

Venezuela

et al. 2022

Phys. Chem. Chem. Phys.

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“…Among the investigated graphynes and BNynes, a-graphyne and a-BNyne have received considerable attention. [47][48][49][50] To obtain a-graphyne, carbon linear chains (containing n atoms) are inserted in each C-C bond of graphene, leading to a honeycomb-like lattice with large hexagonal rings. Corner atoms are tri-coordinated in each hexagon, as in graphene.…”

Section: Introductionmentioning

confidence: 99%

Electronic and optical properties of B_xC_yN_z hybrid α-graphynes

et al. 2019

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Hybrid two-dimensional (2D) materials composed of carbon, boron, and nitrogen constitute a hot topic of research, as their flexible composition allows for tunable properties. However, while graphene-like hybrid lattices have been well characterized, systematic investigations are lacking for various 2D materials. Hence, in the present contribution, we employ first-principles calculations to investigate the structural, electronic and optical properties of what we call B x C y N z hybrid a-graphynes. We considered eleven structures with stoichiometry BC 2 N and varied atomic arrangements. We calculated the formation energy for each arrangement, and determined that it is low (high) when the number of boron-carbon and nitrogencarbon bonds is low (high). We found that the formation energy of many our structures compared favorably with a previous literature proposal. Regarding the electronic properties, we found that the investigated structures are semiconducting, with band gaps ranging from 0.02 to 2.00 eV. Moreover, we determined that most of the B x C y N z hybrid a-graphynes proposed here strongly absorb infrared light, and so could potentially find applications in optoelectronic devices such as heat sensors and infrared filters.Additional applications proposed for graphynes include: energy storage, 38 use as battery anodes, 39 gas separation, 40 and water desalination. 41 Boron nitride analogues of the a-, b-, g-, and 6, 6, 12-graphynes have also been investigated. [42][43][44] These structures, termed BNynes, are formed by the combination of BN hexagonal rings with BN linear chains (. -B^N-B^N-.). First-Fig. 1 Illustration of the optimized B x C y N z hybrid a-graphynes with different atomic arrangements.This journal is Fig. 8 Optimized B-C-N hybrid a-graphyne nanoribbon with armchair edge. The calculated band structure and the projected density of states (PDOS) are also shown. The Fermi energy E f is indicated by the horizontal dotted line.This journal is

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Ab-initio calculation of electronic structure and optical properties of AB-stacked bilayer α-graphyne

Cited by 18 publications

References 28 publications

Progress in Research into 2D Graphdiyne-Based Materials

Progress in Research into 2D Graphdiyne-Based Materials

Exploring the enhancement of the thermoelectric properties of bilayer graphyne nanoribbons

Electronic and optical properties of B_xC_yN_z hybrid α-graphynes

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Ab-initio calculation of electronic structure and optical properties of AB-stacked bilayer α-graphyne

Cited by 18 publications

References 28 publications

Progress in Research into 2D Graphdiyne-Based Materials

Progress in Research into 2D Graphdiyne-Based Materials

Exploring the enhancement of the thermoelectric properties of bilayer graphyne nanoribbons

Electronic and optical properties of BxCyNz hybrid α-graphynes

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Electronic and optical properties of B_xC_yN_z hybrid α-graphynes