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“Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane”. Dzhurakhalov AA, Peeters FM, Carbon 49, 3258 (2011). http://doi.org/10.1016/j.carbon.2011.03.052
Abstract: Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable sites are determined. The H concentration is varied from a single H atom, to clusters of H atoms up to full coverage. We found that when two or more H atoms are present, the most stable configurations of H chemisorption on a single graphene layer are ortho hydrogen pairs adsorbed on one side or on both sides of the graphene sheet. The latter has the highest hydrogen binding energy. The next stable configuration is the orthopara pair combination, and then para hydrogen pairs. The structural changes of graphene caused by chemisorbed hydrogen are discussed and are compared with existing experimental data and other theoretical calculations. The obtained results will be useful for nanoengineering of graphene by hydrogenation and for hydrogen storage.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES)
Impact Factor: 6.337
Times cited: 46
DOI: 10.1016/j.carbon.2011.03.052
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“Synthesis of multi-branched porous carbon nanofibers and their application in electrochemical double-layer capacitors”. Tao XY, Zhang XB, Zhang L, Cheng JP, Liu F, Luo JH, Luo ZQ, Geise HJ, Carbon 44, 1425 (2006). http://doi.org/10.1016/j.carbon.2005.11.024
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.337
Times cited: 77
DOI: 10.1016/j.carbon.2005.11.024
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“sp3/sp2 characterization of carbon materials from first-principles calculations: X-ray photoelectron versus high energy electron energy-loss spectroscopy techniques”. Titantah JT, Lamoen D, Carbon 43, 1311 (2005). http://doi.org/10.1016/j.carbon.2005.01.002
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.337
Times cited: 70
DOI: 10.1016/j.carbon.2005.01.002
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“Transformation of C70 peapods into double walled carbon nanotubes”. Launois P, Chorro M, Verberck B, Albouy P-A, Rouzière S, Colson D, Forget A, Noé, L, Kataura H, Monthioux M, Cambedouzou J, Carbon 48, 89 (2010). http://doi.org/10.1016/j.carbon.2009.08.035
Abstract: X-ray diffraction studies comparing the transformation of C(60) and C(70) peapods into double walled carbon nanotubes are presented. The structures of the as-formed DWCNTs are strikingly similar, showing that they are not dependent on the nature of the fullerene precursor. High temperature X-ray diffraction measurements of C(70) peapods below the coalescence temperature show that confined C(70) molecules in large tubes undergo an orientational. transition to free rotations. Fast re-orientations of C(70) molecules allow cyclo-addition between adjacent fullerenes to form, in good agreement with the mechanism of coalescence proposed in the literature for C(60) molecules. (C) 2009 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.337
Times cited: 27
DOI: 10.1016/j.carbon.2009.08.035
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“Vertically oriented nickel nanorod/carbon nanofiber core/shell structures synthesized by plasma-enhanced chemical vapor deposition”. He Z, Lee CS, Maurice J-L, Pribat D, Haghi-Ashtiani P, Cojocaru CS, Carbon 49, 4710 (2011). http://doi.org/10.1016/j.carbon.2011.06.075
Abstract: Plasma-enhanced chemical vapor deposition, without a nickel-containing gaseous precursor, was used to synthesize continuous nickel (Ni) nanorods inside the hollow cavity of carbon nanofibers (CNFs), thus forming vertically aligned Ni/CNF core/shell structures. Scanning and transmission electron microscopic images indicate that the elongated Ni nanorods originate from the catalyst particles at the tips of the CNFs and that their formation is due to the effect of extrusion induced by the compressive force of the graphene layers during growth. Different from previous work, each vertically-aligned core/shell structure reported is totally isolated from its neighbors. Continuous Ni nanorods are found to separate into smaller ones with increasing growth time, which was ascribed to (i) the limited amount of Ni available in the tip of the CNF, (ii) the polycrystalline nature of the Ni nanorods and (iii) the combined effects of the compressive stresses on the side of the Ni nanorods and of the tensile stress along their axis.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.337
Times cited: 16
DOI: 10.1016/j.carbon.2011.06.075
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“Carbon-rich carbon nitride monolayers with Dirac cones : Dumbbell C4N”. Li L, Kong X, Leenaerts O, Chen X, Sanyal B, Peeters FM, Carbon 118, 285 (2017). http://doi.org/10.1016/J.CARBON.2017.03.045
Abstract: Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp(3). Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities (2.6/2.4 x 10(5) m/s) are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone. (C) 2017 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.337
Times cited: 36
DOI: 10.1016/J.CARBON.2017.03.045
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“New nanoporous graphyne monolayer as nodal line semimetal : double Dirac points with an ultrahigh Fermi velocity”. Li L, Kong X, Peeters FM, Carbon 141, 712 (2019). http://doi.org/10.1016/J.CARBON.2018.09.078
Abstract: Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H-4,H-4,H-4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and triple bonds of carbon. Using first-principles calculations, we systematically studied the structure, stability, and band structure of this new material. We found that its total energy is lower than that of experimentally synthesized beta-graphdiyne and it is stable at least up to 1500 K. In contrast to the single Dirac point band structure of other 2D carbon monolayers, the band structure of H-4,H-4,H-4-graphyne exhibits double Dirac points along the high-symmetry points and the corresponding Fermi velocities (1.04-1.27 x 10(6) m/s) are asymmetric and higher than that of graphene. The origin of these double Dirac points is traced back to the nodal line states, which can be well explained by a tight-binding model. The H-4,H-4,H-4-graphyne forms a moire superstructure when placed on top of a hexagonal boron nitride substrate. These properties make H-4,H-4,H-4-graphyne a promising semimetal material for applications in high-speed electronic devices. (C) 2018 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.337
Times cited: 43
DOI: 10.1016/J.CARBON.2018.09.078
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“A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet”. Bafekry A, Stampfl C, Ghergherehchi M, Shayesteh SF, Carbon 157, 371 (2020). http://doi.org/10.1016/J.CARBON.2019.10.038
Abstract: Using the first-principles calculations, we explore the structural and novel electronic/optical properties of the C2N nanosheet. To this goal, we systematically investigate the affect of layer thickness, electrical field and strain on the electronic properties of the C2N nanosheet. By increasing the thickness of C2N, we observed that the band gap decreases. Moreover, by applying an electrical field to bilayer C2N, the band gap decreases and a semiconductor-to-metal transition can occur. Our results also confirm that uniaxial and biaxial strain can effectively alter the band gap of C2N monolayer. Furthermore, we show that the electronic and magnetic properties of C2N can be modified by the adsorption and substitution of various atoms. Depending on the species of embedded atoms, they may induce semiconductor (O, C, Si and Be), metal (S, N, P, Na, K, Mg and Ca), dilute-magnetic semiconductor (H, F, B), or ferro-magnetic-metal (Cl, Li) character in C2N monolayer. It was also found that the inclusion of hydrogen or oxygen impurities and nitrogen vacancies, can induce magnetism in the C2N monolayer. These extensive calculations can be useful to guide future studies to modify the electronic/optical properties of two-dimensional materials. (C) 2019 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 10.9
Times cited: 49
DOI: 10.1016/J.CARBON.2019.10.038
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“Electro-optical properties of monolayer and bilayer boron-doped C₃N: Tunable electronic structure via strain engineering and electric field”. Bafekry A, Yagmurcukardes M, Shahrokhi M, Ghergherehchi M, Carbon 168, 220 (2020). http://doi.org/10.1016/J.CARBON.2020.06.082
Abstract: In this work, the structural, electronic and optical properties of monolayer and bilayer of boron doped C3N are investigated by means of density functional theory-based first-principles calculations. Our results show that with increasing the B dopant concentration from 3.1% to 12.5% in the hexagonal pattern, an indirect-to-direct band gap (0.8 eV) transition occurs. Furthermore, we study the effect of electric field and strain on the B doped C3N bilayer (B-C3N@2L). It is shown that by increasing E-field strength from 0.1 to 0.6V/angstrom, the band gap displays almost a linear decreasing trend, while for the > 0.6V/angstrom, we find dual narrow band gap with of 50 meV (in parallel E-field) and 0.4 eV (in antiparallel E-field). Our results reveal that in-plane and out-of-plane strains can modulate the band gap and band edge positions of the B-C3N@2L. Overall, we predict that B-C3N@2L is a new platform for the study of novel physical properties in layered two-dimensional materials (2DM) which may provide new opportunities to realize high-speed low-dissipation devices. (C) 2020 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 10.9
Times cited: 21
DOI: 10.1016/J.CARBON.2020.06.082
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“PAI-graphene : a new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones”. Chen X, Bouhon A, Li L, Peeters FM, Sanyal B, Carbon 170, 477 (2020). http://doi.org/10.1016/J.CARBON.2020.08.012
Abstract: Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most of the reported 2D allotropes of graphene. Crucially, the crystal structure realizes a nonsymmorphic layer group that enforces a nontrivial global topology of the band structure with two Dirac cones lying perfectly at the Fermi level. The absence of electron/hole pockets makes PAI-graphene a pristine crystalline topological semimetal having anisotropic Fermi velocities with a high value of 7.0 x 10(5) m/s. We show that while the semimetallic property of the allotrope is robust against the application of strain, the positions of the Dirac cone and the Fermi velocities can be modified significantly with strain. Moreover, by combining strain along both the x- and y-directions, two band inversions take place at G leading to the annihilation of the Dirac nodes demonstrating the possibility of strain-controlled conversion of a topological semimetal into a semiconductor. Finally we formulate the bulk-boundary correspondence of the topological nodal phase in the form of a generalized Zak-phase argument finding a perfect agreement with the topological edge states computed for different edge-terminations. (C) 2020 The Author(s). Published by Elsevier Ltd.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 10.9
Times cited: 43
DOI: 10.1016/J.CARBON.2020.08.012
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“Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization”. Pandey T, Covaci L, Peeters FM, Carbon 171, 551 (2021). http://doi.org/10.1016/J.CARBON.2020.09.028
Abstract: The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 6.337
Times cited: 15
DOI: 10.1016/J.CARBON.2020.09.028
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“Tunable natural terahertz and mid-infrared hyperbolic plasmons in carbon phosphide”. Dehdast M, Valiollahi Z, Neek-Amal M, Van Duppen B, Peeters FM, Pourfath M, Carbon 178, 625 (2021). http://doi.org/10.1016/J.CARBON.2021.03.040
Abstract: Hyperbolic polaritons in ultra thin materials such as few layers of van derWaals heterostructures provide a unique control over light-matter interaction at the nanoscale and with various applications in flat optics. Natural hyperbolic surface plasmons have been observed on thin films of WTe2 in the light wavelength range of 16-23 mu m (similar or equal to 13-18 THz) [Nat. Commun. 11, 1158 (2020)]. Using time-dependent density functional theory, it is found that carbon doped monolayer phosphorene (beta-allotrope of carbon phosphide monolayer) exhibits natural hyperbolic plasmons at frequencies above similar or equal to 5 THz which is not observed in its parent materials, i.e. monolayer of black phosphorous and graphene. Furthermore, we found that by electrostatic doping the plasmonic frequency range can be extended to the mid-infrared. (C) 2021 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.337
Times cited: 11
DOI: 10.1016/J.CARBON.2021.03.040
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