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“Effect of high-dose N-acetylcysteine on airway geometry, inflammation, and oxidative stress in COPD patients”. de Backer J, Vos W, Van Holsbeke C, Vinchurkar S, Claes R, Parizel PM, de Backer W, International Journal Of Chronic Obstructive Pulmonary Disease 8, 569 (2013). http://doi.org/10.2147/COPD.S49307
Abstract: Background: Previous studies have demonstrated the potential beneficial effect of N-acetylcysteine (NAC) in chronic obstructive pulmonary disease (COPD). However, the required dose and responder phenotype remain unclear. The current study investigated the effect of high-dose NAC on airway geometry, inflammation, and oxidative stress in COPD patients. Novel functional respiratory imaging methods combining multislice computed tomography images and computer-based flow simulations were used with high sensitivity for detecting changes induced by the therapy. Methods: Twelve patients with Global Initiative for Chronic Obstructive Lung Disease stage II COPD were randomized to receive NAC 1800 mg or placebo daily for 3 months and were then crossed over to the alternative treatment for a further 3 months. Results: Significant correlations were found between image-based resistance values and glutathione levels after treatment with NAC (P = 0.011) and glutathione peroxidase at baseline (P = 0.036). Image-based resistance values appeared to be a good predictor for glutathione peroxidase levels after NAC (P = 0.02), changes in glutathione peroxidase levels (P = 0.035), and reduction in lobar functional residual capacity levels (P = 0.00084). In the limited set of responders to NAC therapy, the changes in airway resistance were in the same order as changes induced by budesonide/formoterol. Conclusion: A combination of glutathione, glutathione peroxidase, and imaging parameters could potentially be used to phenotype COPD patients who would benefit from addition of NAC to their current therapy. The findings of this small pilot study need to be confirmed in a larger pivotal trial.
Keywords: A1 Journal article; Biophysics and Biomedical Physics; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP)
Impact Factor: 3.157
Times cited: 21
DOI: 10.2147/COPD.S49307
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“Luminescence, patterned metallic regions, and photon-mediated electronic changes in single-sided fluorinated graphene sheets”. Walter AL, Sahin H, Jeon KJ, Bostwick A, Horzum S, Koch R, Speck F, Ostler M, Nagel P, Merz M, Schupler S, Moreschini L, Chang YJ, Seyller T, Peeters FM, Horn K, Rotenberg E;, ACS nano 8, 7801 (2014). http://doi.org/10.1021/nn501163c
Abstract: Single-sided fluorination has been predicted to open an electronic band gap in graphene and to exhibit unique electronic and magnetic properties; however, this has not been substantiated by experimental reports. Our comprehensive experimental and theoretical study of this material on a SiC(0001) substrate shows that single-sided fluorographene exhibits two phases, a stable one with a band gap of similar to 6 eV and a metastable one, induced by UV irradiation, with a band gap of similar to 2.5 eV. The metastable structure, which reverts to the stable “ground-state” phase upon annealing under emission of blue light, in our view is induced by defect states, based on the observation of a nondispersive electronic state at the top of the valence band, not unlike that found in organic molecular layers. Our structural data show that the stable C2F ground state has a “boat” structure, in agreement with our X-ray magnetic circular dichroism data, which show the absence of an ordered magnetic phase. A high flux of UV or X-ray photons removes the fluorine atoms, demonstrating the possibility of lithographically patterning conducting regions into an otherwise semiconducting 2D material.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 13.942
Times cited: 23
DOI: 10.1021/nn501163c
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“Modeling drive currents and leakage currents : a dynamic approach”. Magnus W, Brosens F, Sorée B, Journal of computational electronics 8, 307 (2009). http://doi.org/10.1007/s10825-009-0296-9
Abstract: The dynamics of electrons and holes propagating through the nano-scaled channels of modern semiconductor devices can be seen as a widespread manifestation of non-equilibrium statistical physics and its ruling principles. In this respect both the devices that are pushing conventional CMOS technology towards the final frontiers of Moores law and the upcoming set of alternative, novel nanostructures grounded on entirely new concepts and working principles, provide an almost unlimited playground for assessing physical models and numerical techniques emerging from classical and quantum mechanical non-equilibrium theory. In this paper we revisit the Boltzmann as well as the WignerBoltzmann equation which offers a valuable platform to study transport of charge carriers taking part in drive currents. We focus on a numerical procedure that regained attention recently as an alternative tool to solve the time-dependent Boltzmann equation for inhomogeneous systems, such as the channel regions of field-effect transistors, and we discuss its extension to the WignerBoltzmann equation. Furthermore, we pay attention to the calculation of tunneling leakage currents. The latter typically occurs in nano-scaled transistors when part of the carrier distribution sustaining the drive current is found to tunnel into the gate due the presence of an ultra-thin insulating barrier separating the gate from the channel region. In particular, we discuss the paradox related to the very existence of leakage currents established by electrons occupying quasi-bound states, while the (real) wave functions of the latter cannot carry net currents. Finally, we describe a simple model to resolve the paradox as well as to estimate gate currents provided the local carrier generation rates largely exceed the tunneling rates.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 1.526
Times cited: 4
DOI: 10.1007/s10825-009-0296-9
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“Networks of quantum nanorings : programmable spintronic devices”. Földi P, Kálmán O, Benedict MG, Peeters FM, Nano letters 8, 2556 (2008). http://doi.org/10.1021/nl801858a
Abstract: An array of quantum rings with local (ring by ring) modulation of the spin orbit interaction (SOI) can lead to novel effects in spin state transformation of electrons. It is shown that already small (3 x 3, 5 x 5) networks are remarkably versatile from this point of view: Working in a given network geometry, the input current can be directed to any of the output ports, simply by changing the SOI strengths by external gate voltages. Additionally, the same network with different SOI strengths can be completely analogous to the Stern-Gerlach device, exhibiting spatial-spin entanglement.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 12.712
Times cited: 76
DOI: 10.1021/nl801858a
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“The polaron-bipolaron transition for acoustical three-dimensional polarons”. da Costa WB, Peeters FM, Journal of physics : condensed matter 8, 2173 (1996). http://doi.org/10.1088/0953-8984/8/13/009
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.346
Times cited: 10
DOI: 10.1088/0953-8984/8/13/009
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“Self-organization of highly symmetric nanoassemblies : a matter of competition”. Galván-Moya JE, Altantzis T, Nelissen K, Peeters FM, Grzelczak M, Liz-Marán LM, Bals S, Van Tendeloo G, ACS nano 8, 3869 (2014). http://doi.org/10.1021/nn500715d
Abstract: The properties and applications of metallic nanoparticles are inseparably connected not only to their detailed morphology and composition but also to their structural configuration and mutual interactions. As a result, the assemblies often have superior properties as compared to individual nanoparticles. Although it has been reported that nanoparticles can form highly symmetric clusters, if the configuration can be predicted as a function of the synthesis parameters, more targeted and accurate synthesis will be possible. We present here a theoretical model that accurately predicts the structure and configuration of self-assembled gold nanoclusters. The validity of the model is verified using quantitative experimental data extracted from electron tomography 3D reconstructions of different assemblies. The present theoretical model is generic and can in principle be used for different types of nanoparticles, providing a very wide window of potential applications.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 13.942
Times cited: 34
DOI: 10.1021/nn500715d
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“Self-organized platinum nanoparticles on freestanding graphene”. Xu P, Dong L, Neek-Amal M, Ackerman ML, Yu J, Barber SD, Schoelz JK, Qi D, Xu F, Thibado PM, Peeters FM;, ACS nano 8, 2697 (2014). http://doi.org/10.1021/nn406394f
Abstract: Freestanding graphene membranes were successfully functionalized with platinum nanoparticles (Pt NPs). High-resolution transmission electron microscopy revealed a homogeneous distribution of single-crystal Pt NPs that tend to exhibit a preferred orientation. Unexpectedly, the NPs were also found to be partially exposed to the vacuum with the top Pt surface raised above the graphene substrate, as deduced from atomic-scale scanning tunneling microscopy images and detailed molecular dynamics simulations. Local strain accumulation during the growth process is thought to be the origin of the NP self-organization. These findings are expected to shape future approaches in developing Pt NP catalysts for fuel cells as well as NP-functionalized graphene-based high-performance electronics.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 13.942
Times cited: 38
DOI: 10.1021/nn406394f
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“Transition from two-dimensional to three-dimensional classical artificial atoms”. Cornelissens YG, Partoens B, Peeters FM, Physica. E: Low-dimensional systems and nanostructures 8, 314 (2000). http://doi.org/10.1016/S1386-9477(00)00163-6
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.221
Times cited: 16
DOI: 10.1016/S1386-9477(00)00163-6
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“Using self-driven microswimmers for particle separation”. Yang W, Misko VR, Nelissen K, Kong M, Peeters FM, Soft matter 8, 5175 (2012). http://doi.org/10.1039/c2sm07382j
Abstract: Microscopic self-propelled swimmers capable of autonomous navigation through complex environments provide appealing opportunities for localization, pick-up and delivery of micro and nanoscopic objects. Inspired by motile cells and bacteria, man-made microswimmers have been fabricated, and their motion in patterned surroundings has been experimentally studied. We propose to use self-driven artificial microswimmers for the separation of binary mixtures of colloids. We revealed different regimes of separation, including one with a velocity inversion. Our findings could be of use for various biological and medical applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.889
Times cited: 45
DOI: 10.1039/c2sm07382j
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“DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu-Au Bimetallic Surfaces”. Saqlain MA, Hussain A, Siddiq DM, Leenaerts O, Leitão AA, ChemCatChem 8, 1208 (2016). http://doi.org/10.1002/cctc.201501312
Abstract: The water-gas-shift reaction (WGSR) is an important industrial process that can be significantly enhanced at suitable catalyst surfaces. In this work, we investigate the catalytic behavior of metallic Cu(1 0 0) and bimetallic Cu–Au(1 0 0) surfaces. With density functional theory calculations, the variation in the Gibbs free energy (ΔG°), the activation barriers, and the rate constants for the WGSR are calculated. The variation in ΔG° for water dissociation shows that the process is spontaneous up to 520 K on the bimetallic surface and up to 229 K on the Cu(1 0 0) surface. The calculated rate constants for the process also show that the bimetallic surface is much more reactive than the Cu(1 0 0) surface. The calculated pressure–temperature phase diagram for water dissociation shows that the partial pressure of H2O required for water dissociation on the bimetallic surface is substantially lower than that on the Cu(1 0 0) surface at all the studied temperatures. Additionally, the calculations demonstrate that the kinetics of the water-gas-shift reaction is dominated by redox processes on both the surfaces.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4.803
Times cited: 8
DOI: 10.1002/cctc.201501312
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“Strong dichroic emission in the pseudo one dimensional material ZrS3”. Pant A, Torun E, Chen B, Bhat S, Fan X, Wu K, Wright DP, Peeters FM, Soignard E, Sahin H, Tongay S, Nanoscale 8, 16259 (2016). http://doi.org/10.1039/C6NR05238J
Abstract: Zirconium trisulphide (ZrS3), a member of the layered transition metal trichalcogenides (TMTCs) family, has been studied by angle-resolved photoluminescence spectroscopy (ARPLS). The synthesized ZrS3 layers possess a pseudo one-dimensional nature where each layer consists of ZrS3 chains extending along the b-lattice direction. Our results show that the optical properties of few-layered ZrS3 are highly anisotropic as evidenced by large PL intensity variation with the polarization direction. Light is efficiently absorbed when the E-field is polarized along the chain (b-axis), but the field is greatly attenuated and absorption is reduced when it is polarized vertical to the 1D-like chains as the wavelength of the exciting light is much longer than the width of each 1D chain. The observed PL variation with polarization is similar to that of conventional 1D materials, i.e., nanowires, and nanotubes, except for the fact that here the 1D chains interact with each other giving rise to a unique linear dichroism response that falls between the 2D (planar) and 1D (chain) limit. These results not only mark the very first demonstration of PL polarization anisotropy in 2D systems, but also provide novel insight into how the interaction between adjacent 1D-like chains and the 2D nature of each layer influences the overall optical anisotropy of pseudo-1D materials. Results are anticipated to have an impact on optical technologies such as polarized detectors, near-field imaging, communication systems, and bio-applications relying on the generation and detection of polarized light.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 7.367
Times cited: 54
DOI: 10.1039/C6NR05238J
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“Structure and vacancy distribution in copper telluride nanoparticles influence plasmonic activity in the near-infrared”. Willhammar T, Sentosun K, Mourdikoudis S, Goris B, Kurttepeli M, Bercx M, Lamoen D, Partoens B, Pastoriza-Santos I, Pérez-Juste J, Liz-Marzán LM, Bals S, Van Tendeloo G, Nature communications 8, 14925 (2017). http://doi.org/10.1038/ncomms14925
Abstract: Copper chalcogenides find applications in different domains including photonics, photothermal therapy and photovoltaics. CuTe nanocrystals have been proposed as an alternative to noble metal particles for plasmonics. Although it is known that deviations from stoichiometry are a prerequisite for plasmonic activity in the near-infrared, an accurate description of the material and its (optical) properties is hindered by an insufficient understanding of the atomic structure and the influence of defects, especially for materials in their nanocrystalline form. We demonstrate that the structure of Cu1.5±xTe nanocrystals canbe determined using electron diffraction tomography. Real-space high-resolution electron tomography directly reveals the three-dimensional distribution of vacancies in the structure. Through first-principles density functional theory, we furthermore demonstrate that the influence of these vacancies on the optical properties of the nanocrystals is determined. Since our methodology is applicable to a variety of crystalline nanostructured materials, it is expected to provide unique insights concerning structure–property correlations.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 12.124
Times cited: 37
DOI: 10.1038/ncomms14925
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“Dependence of the shape of graphene nanobubbles on trapped substance”. Ghorbanfekr-Kalashami H, Vasu KS, Nair RR, Peeters FM, Neek-Amal M, Nature communications 8, 15844 (2017). http://doi.org/10.1038/ncomms15844
Abstract: Van der Waals (vdW) interaction between two-dimensional crystals (2D) can trap substances in high pressurized (of order 1 GPa) on nanobubbles. Increasing the adhesion between the 2D crystals further enhances the pressure and can lead to a phase transition of the trapped material. We found that the shape of the nanobubble can depend critically on the properties of the trapped substance. In the absence of any residual strain in the top 2D crystal, flat nanobubbles can be formed by trapped long hydrocarbons (that is, hexadecane). For large nanobubbles with radius 130 nm, our atomic force microscopy measurements show nanobubbles filled with hydrocarbons (water) have a cylindrical symmetry (asymmetric) shape which is in good agreement with our molecular dynamics simulations. This study provides insights into the effects of the specific material and the vdW pressure on the microscopic details of graphene bubbles.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 12.124
Times cited: 44
DOI: 10.1038/ncomms15844
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“Auger electron emission initiated by the creation of valence-band holes in graphene by positron annihilation”. Chirayath VA, Callewaert V, Fairchild AJ, Chrysler MD, Gladen RW, Mcdonald AD, Imam SK, Shastry K, Koymen AR, Saniz R, Barbiellini B, Rajeshwar K, Partoens B, Weiss AH, Nature communications 8, 16116 (2017). http://doi.org/10.1038/ncomms16116
Abstract: Auger processes involving the filling of holes in the valence band are thought to make important contributions to the low-energy photoelectron and secondary electron spectrum from many solids. However, measurements of the energy spectrum and the efficiency with which electrons are emitted in this process remain elusive due to a large unrelated background resulting from primary beam-induced secondary electrons. Here, we report the direct measurement of the energy spectra of electrons emitted from single layer graphene as a result of the decay of deep holes in the valence band. These measurements were made possible by eliminating competing backgrounds by employing low-energy positrons (<1.25 eV) to create valence-band holes by annihilation. Our experimental results, supported by theoretical calculations, indicate that between 80 and 100% of the deep valence-band holes in graphene are filled via an Auger transition.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 12.124
Times cited: 20
DOI: 10.1038/ncomms16116
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“Imaging of super-fast dynamics and flow instabilities of superconducting vortices”. Embon L, Anahory Y, Jelić, ZL, Lachman EO, Myasoedov Y, Huber ME, Mikitik GP, Silhanek AV, Milošević, MV, Gurevich A, Zeldov E, Nature communications 8, 85 (2017). http://doi.org/10.1038/S41467-017-00089-3
Abstract: Quantized magnetic vortices driven by electric current determine key electromagnetic properties of superconductors. While the dynamic behavior of slow vortices has been thoroughly investigated, the physics of ultrafast vortices under strong currents remains largely unexplored. Here, we use a nanoscale scanning superconducting quantum interference device to image vortices penetrating into a superconducting Pb film at rates of tens of GHz and moving with velocities of up to tens of km/s, which are not only much larger than the speed of sound but also exceed the pair-breaking speed limit of superconducting condensate. These experiments reveal formation of mesoscopic vortex channels which undergo cascades of bifurcations as the current and magnetic field increase. Our numerical simulations predict metamorphosis of fast Abrikosov vortices into mixed Abrikosov-Josephson vortices at even higher velocities. This work offers an insight into the fundamental physics of dynamic vortex states of superconductors at high current densities, crucial for many applications.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 12.124
Times cited: 124
DOI: 10.1038/S41467-017-00089-3
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“Josephson vortex loops in nanostructured Josephson junctions”. Berdiyorov GR, Milošević, MV, Kusmartsev F, Peeters FM, Savel'ev S, Scientific reports 8, 2733 (2018). http://doi.org/10.1038/S41598-018-21015-7
Abstract: Linked and knotted vortex loops have recently received a revival of interest. Such three-dimensional topological entities have been observed in both classical-and super-fluids, as well as in optical systems. In superconductors, they remained obscure due to their instability against collapse – unless supported by inhomogeneous magnetic field. Here we reveal a new kind of vortex matter in superconductors -the Josephson vortex loops – formed and stabilized in planar junctions or layered superconductors as a result of nontrivial cutting and recombination of Josephson vortices around the barriers for their motion. Engineering latter barriers opens broad perspectives on loop manipulation and control of other possible knotted/linked/entangled vortex topologies in nanostructured superconductors. In the context of Josephson devices proposed to date, the high-frequency excitations of the Josephson loops can be utilized in future design of powerful emitters, tunable filters and waveguides of high-frequency electromagnetic radiation, thereby pushing forward the much needed Terahertz technology.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.259
Times cited: 10
DOI: 10.1038/S41598-018-21015-7
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“Dimensional crossover and incipient quantum size effects in superconducting niobium nanofilms”. Pinto N, Rezvani SJ, Perali A, Flammia L, Milošević, MV, Fretto M, Cassiago C, De Leo N, Scientific reports 8, 4710 (2018). http://doi.org/10.1038/S41598-018-22983-6
Abstract: Superconducting and normal state properties of Niobium nanofilms have been systematically investigated as a function of film thickness, on different substrates. The width of the superconductingto- normal transition for all films is remarkably narrow, confirming their high quality. The superconducting critical current density exhibits a pronounced maximum for thickness around 25 nm, marking the 3D-to-2D crossover. The magnetic penetration depth shows a sizeable enhancement for the thinnest films. Additional amplification effects of the superconducting properties have been obtained with sapphire substrates or squeezing the lateral size of the nanofilms. For thickness close to 20 nm we measured a doubled perpendicular critical magnetic field compared to its large thickness value, indicating shortening of the correlation length and the formation of small Cooper pairs. Our data analysis indicates an exciting interplay between quantum-size and proximity effects together with strong-coupling effects and the importance of disorder in the thinnest films, placing these nanofilms close to the BCS-BEC crossover regime.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.259
Times cited: 37
DOI: 10.1038/S41598-018-22983-6
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“Graphene hetero-multilayer on layered platinum mineral Jacutingaite (Pt₂HgSe₃): Van der Waals heterostructures with novel optoelectronic and thermoelectric performances”. Bafekry A, Obeid M, Nguyen C, Bagheri Tagani M, Ghergherehchi M, Journal Of Materials Chemistry A 8, 13248 (2020). http://doi.org/10.1039/D0TA02847A
Abstract: Motivated by the recent successful synthesis of the layered platinum mineral jacutingaite (Pt2HgSe3), we have studied the optoelectronic, mechanical, and thermoelectric properties of graphene hetero-multilayer on Pt(2)HgSe(3)monolayer (PHS) heterostructures (LG/PHS) by using first-principles calculations. PHS is a topological insulator with a band gap of about 160 meV with fully relativistic calculations; when graphene layers are stacked on PHS, a narrow band gap of similar to 10-15 meV opens. In the presence of gate-voltage and out-of plane strain,i.e.pressure, the electronic properties are modified; the Dirac-cone of graphene can be shifted upwards (downward) to a lower (higher) binding energy. The absorption spectrum shows two peaks, which are located around 216 nm (5.74 eV) and protracted to 490 nm (2.53 eV), indicating that PHS could absorb more visible light. Increasing the number of graphene layers on PHS has a positive impact on the UV-vis light absorption and gives a clear red-shift with enhanced absorption intensity. To investigate the electronic performance of the heterostructure, the electrical conductance and thermopower of a device composed of graphene layers and PHS is examined by a combination of DFT and Green function formalism. The number of graphene layers can significantly tune the thermopower and electrical conductance. This analysis reveals that the heterostructures not only significantly affect the electronic properties, but they can also be used as an efficient way to modulate the optic and thermoelectric properties.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 11.9
Times cited: 20
DOI: 10.1039/D0TA02847A
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“HRTF measurement by means of unsupervised head movements with respect to a single fixed speaker”. Reijniers J, Partoens B, Steckel J, Peremans H, Ieee Access 8, 92287 (2020). http://doi.org/10.1109/ACCESS.2020.2994932
Abstract: In a standard state-of-the-art measurement the head-related transfer function (HRTF) is obtained in an anechoic room with an elaborate setup involving multiple calibrated loudspeakers. In search for a simplified method that would open up the possibility for an HRTF measurement in a home environment, it has been suggested that this setup could be replaced with one with a single, fixed loudspeaker. In such a setup, the subject samples different directions by moving the head with respect to this loudspeaker, while the head movements are tracked in some way. In this paper, the feasibility of such an approach is studied. To this end, the HRTF is measured in an unmodified (non-anechoic) room by means of a single external speaker and a high resolution head tracking system. The differences between the dynamically obtained HRTF and the standard static HRTF are investigated, and are shown to be mostly due to variable torso reflections.
Keywords: A1 Journal article; Mass communications; Engineering Management (ENM); Condensed Matter Theory (CMT); Co-Design of Cyber-Physical Systems (Cosys-Lab)
Impact Factor: 3.9
Times cited: 4
DOI: 10.1109/ACCESS.2020.2994932
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“Magnetic properties and critical behavior of magnetically intercalated WSe₂, : a theoretical study”. Reyntjens PD, Tiwari S, van de Put ML, Sorée B, Vandenberghe WG, 2d Materials 8, 025009 (2021). http://doi.org/10.1088/2053-1583/ABD1CC
Abstract: Transition metal dichalcogenides, intercalated with transition metals, are studied for their potential applications as dilute magnetic semiconductors. We investigate the magnetic properties of WSe2 doped with third-row transition metals (Co, Cr, Fe, Mn, Ti and V). Using density functional theory in combination with Monte Carlo simulations, we obtain an estimate of the Curie or Neel temperature. We find that the magnetic ordering is highly dependent on the dopant type. While Ti and Cr-doped WSe2 have a ferromagnetic ground state, V, Mn, Fe and Co-doped WSe2 are antiferromagnetic in their ground state. For Fe doped WSe2, we find a high Curie-temperature of 327 K. In the case of V-doped WSe2, we find that there are two distinct magnetic phase transitions, originating from a frustrated in-plane antiferromagnetic exchange interaction and a ferromagnetic out-of-plane interaction. We calculate the formation energy and reveal that, in contrast to earlier reports, the formation energy is positive for the intercalated systems studied here. We also show that in the presence of W-vacancies, it becomes favorable for Ti, Fe, and Co to intercalate in WSe2.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.937
Times cited: 1
DOI: 10.1088/2053-1583/ABD1CC
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“Probing the structure and composition of van der Waals heterostructures using the nonlocality of Dirac plasmons in the terahertz regime”. Lavor IR, Cavalcante LSR, Chaves A, Peeters FM, Van Duppen B, 2d Materials 8, 015014 (2021). http://doi.org/10.1088/2053-1583/ABBECC
Abstract: Dirac plasmons in graphene are very sensitive to the dielectric properties of the environment. We show that this can be used to probe the structure and composition of van der Waals heterostructures (vdWh) put underneath a single graphene layer. In order to do so, we assess vdWh composed of hexagonal boron nitride and different types of transition metal dichalcogenides (TMDs). By performing realistic simulations that account for the contribution of each layer of the vdWh separately and including the importance of the substrate phonons, we show that one can achieve single-layer resolution by investigating the nonlocal nature of the Dirac plasmon-polaritons. The composition of the vdWh stack can be inferred from the plasmon-phonon coupling once it is composed by more than two TMD layers. Furthermore, we show that the bulk character of TMD stacks for plasmonic screening properties in the terahertz regime is reached only beyond 100 layers.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.937
Times cited: 4
DOI: 10.1088/2053-1583/ABBECC
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“Superconductivity in gallenene”. Petrov M, Bekaert J, Milošević, MV, 2d Materials 8, 035056 (2021). http://doi.org/10.1088/2053-1583/AC0713
Abstract: Among the large variety of two-dimensional (2D) materials discovered to date, elemental monolayers that host superconductivity are very rare. Using ab initio calculations we show that recently synthesized gallium monolayers, coined gallenene, are intrinsically superconducting through electron-phonon coupling. We reveal that Ga-100 gallenene, a planar monolayer isostructural with graphene, is the structurally simplest 2D superconductor to date, furthermore hosting topological edge states due to its honeycomb structure. Our anisotropic Eliashberg calculations show distinctly three-gap superconductivity in Ga-100, in contrast to the alternative buckled Ga-010 gallenene which presents a single anisotropic superconducting gap. Strikingly, the critical temperature (T ( c )) of gallenene is in the range of 7-10 K, exceeding the T ( c ) of bulk gallium from which it is exfoliated. Finally we explore chemical functionalization of gallenene with hydrogen, and report induced multigap superconductivity with an enhanced T ( c ) in the resulting gallenane compound.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.937
Times cited: 8
DOI: 10.1088/2053-1583/AC0713
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“High-throughput computational screening of 2D materials for thermoelectrics”. Sarikurt S, Kocabas T, Sevik C, Journal Of Materials Chemistry A 8, 19674 (2020). http://doi.org/10.1039/D0TA04945J
Abstract: High-performance thermoelectric materials are critical in recuperating the thermal losses in various machinery and promising in renewable energy applications. In this respect, the search for novel thermoelectric materials has attracted considerable attention. In particular, low dimensional materials have been proposed as potential candidates due to their unique and controllable thermal and electronic transport properties. The considerable potential of several two-dimensional materials as thermoelectric devices has already been uncovered and many new candidates that merit further research have been suggested. In this regard, we comprehensively investigate the thermoelectric coefficients and electronic fitness function (EFF) of a large family of structurally isotropic and anisotropic two-dimensional layered materials using density functional theory combined with semi-classical Boltzmann transport theory. With this high-throughput screening, we bring to light additional 2D crystals that haven't been previously classified as favorable TE materials. We predict that Pb2Se2, GeS2, As-2, NiS2, Hf2O6, Zr2O6, AsBrS, ISbTe, ISbSe, AsISe, and AsITe are promising isotropic thermoelectric materials due to their considerably high EFF values. In addition to these materials, Hf2Br4, Zr2Br4, Hf2Cl4, Zr2Cl4, Hf2O6, Zr(2)O(6)and Os(2)O(4)exhibit strong anisotropy and possess prominently high EFF values.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 11.9
DOI: 10.1039/D0TA04945J
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“Competition of disorder and electron-phonon coupling in 2H-TaSe2-xSx (0≤x≤2) as evidenced by Raman spectroscopy”. Blagojević, J, Mijin SD, Bekaert J, Opačić, M, Liu Y, Milošević, MV, Petrović, C, Popović, ZV, Lazarević, N, Physical review materials 8, 024004 (2024). http://doi.org/10.1103/PHYSREVMATERIALS.8.024004
Abstract: The vibrational properties of 2H-TaSe<sub>2-x</sub>S<sub>x</sub> (0≤x≤2) single crystals were probed using Raman spectroscopy and density functional theory calculations. The end members revealed two out of four symmetry-predicted Raman active modes, together with the pronounced two-phonon structure, attributable to the enhanced electron-phonon coupling. Additional peaks become observable due to crystallographic disorder for the doped samples. The evolution of the E<sub>2</sub>g<sup>2</sup> mode Fano parameter reveals that the disorder has a weak impact on electron-phonon coupling, which is also supported by the persistence of two-phonon structure in doped samples. As such, this research provides thorough insights into the lattice properties, the effects of crystallographic disorder on Raman spectra, and the interplay of this disorder with the electron-phonon coupling in 2H-TaSe<sub>2-x</sub>S<sub>x</sub> compounds.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.4
DOI: 10.1103/PHYSREVMATERIALS.8.024004
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“Bloch and localized electrons in semiconductor superlattices”. Helm M, Hilber W, Fromherz T, Peeters FM, Alavi K, Pathak RN, Semiconductor science and technology 9, 1989 (1994). http://doi.org/10.1088/0268-1242/9/11S/022
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.19
Times cited: 1
DOI: 10.1088/0268-1242/9/11S/022
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“Classical artificial two-dimensional atoms: the Thomson model”. Partoens B, Peeters FM, Journal of physics : condensed matter 9, 5383 (1997)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 52
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“Collective cyclotron modes in high mobility two-dimensional hole systems in GaAs-(Ga,Al)As heterojunctions: 1: experiments at low magnetic fields and theory”. Cole BE, Peeters FM, Ardavan A, Hill SO, Singleton J, Batty W, Chamberlain JM, Polisskii A, Henini M, Cheng T, Journal of physics : condensed matter 9, 3163 (1997)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 20
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“Collective cyclotron modes in high mobility two-dimensional hole systems in GaAs-(Ga,Al)As heterojunctions: 2: experiments at magnetic fields of up to forty Tesla”. Cole BE, Batty W, Singleton J, Chamberlain JM, Li L, van Bockstal L, Imanaka Y, Shimamoto Y, Miura N, Peeters FM, Henini M, Cheng T, Journal of physics : condensed matter 9, 4887 (1997)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 5
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“Edge excitations of a 2D electron solid in a magnetic field”. Monarkha YP, Peeters FM, Sokolov SS, Journal of physics : condensed matter 9, 1537 (1997)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 1
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“Electrostatically confined quantum rings in bilayer graphene”. Zarenia M, Pereira JM, Peeters FM, Farias GA, Nano letters 9, 4088 (2009). http://doi.org/10.1021/nl902302m
Abstract: We propose a new system where electron and hole states are electrostatically confined into a quantum ring in bilayer graphene. These structures can be created by tuning the gap of the graphene bilayer using nanostructured gates or by position-dependent doping. The energy levels have a magnetic field (B0) dependence that is strikingly distinct from that of usual semiconductor quantum rings. In particular, the eigenvalues are not invariant under a B0 ¨ −B0 transformation and, for a fixed total angular momentum index m, their field dependence is not parabolic, but displays two minima separated by a saddle point. The spectra also display several anticrossings, which arise due to the overlap of gate-confined and magnetically confined states.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 12.712
Times cited: 42
DOI: 10.1021/nl902302m
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