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“Understanding the Effect of Iodide Ions on the Morphology of Gold Nanorods”. Amini MN, Altantzis T, Lobato I, Grzelczak M, Sánchez-Iglesias A, Van Aert S, Liz-Marzán LM, Partoens B, Bals S, Neyts EC, Particle and particle systems characterization 35, 1800051 (2018). http://doi.org/10.1002/ppsc.201800051
Abstract: The presence of iodide ions during the growth of gold nanorods strongly affects the shape of the final products, which is proposed to be due to selective iodide adsorption on certain crystallographic facets. Therefore, a detailed structural and morphological characterization of the starting rods is crucial toward understanding this effect. Electron tomography is used to determine the crystallographic indices of the lateral facets of gold nanorods, as well as those present at the tips. Based on this information, density functional theory calculations are used to determine the surface and interface energies of the observed facets and provide insight into the relationship between the amount of iodide ions in the growth solution and the final morphology of anisotropic gold nanoparticles.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.474
Times cited: 6
DOI: 10.1002/ppsc.201800051
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“Functionalization of single-layer TaS₂, and formation of ultrathin Janus structures”. Kahraman Z, Yagmurcukardes M, Sahin H, Journal Of Materials Research 35, 1397 (2020). http://doi.org/10.1557/JMR.2020.64
Abstract: Ab initio calculations are performed to investigate the structural, vibrational, electronic, and piezoelectric properties of functionalized single layers of TaS2. We find that single-layer TaS2 is a suitable host material for functionalization via fluorination and hydrogenation. The one-side fluorinated (FTaS2) and hydrogenated (HTaS2) single layers display indirect gap semiconducting behavior in contrast to bare metallic TaS2. On the other hand, it is shown that as both surfaces of TaS2 are saturated anti-symmetrically, the formed Janus structure is a dynamically stable metallic single layer. In addition, it is revealed that out-of-plane piezoelectricity is created in all anti-symmetric structures. Furthermore, the Janus-type single-layer has the highest specific heat capacity to which longitudinal and transverse acoustical phonon modes have contribution at low temperatures. Our findings indicate that single-layer TaS2 is suitable for functionalization via H and F atoms that the formed, anti-symmetric structures display distinctive electronic, vibrational, and piezoelectric properties.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
Times cited: 1
DOI: 10.1557/JMR.2020.64
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“Intercalation of argon in honeycomb structures towards promising strategy for rechargeable Li-ion batteries”. Duden EI, Savaci U, Turan S, Sevik C, Demiroglu I, Journal of physics : condensed matter 35, 085301 (2023). http://doi.org/10.1088/1361-648X/ACA8E7
Abstract: High-performance rechargeable batteries are becoming very important for high-end technologies with their ever increasing application areas. Hence, improving the performance of such batteries has become the main bottleneck to transferring high-end technologies to end users. In this study, we propose an argon intercalation strategy to enhance battery performance via engineering the interlayer spacing of honeycomb structures such as graphite, a common electrode material in lithium-ion batteries (LIBs). Herein, we systematically investigated the LIB performance of graphite and hexagonal boron nitride (h-BN) when argon atoms were sent into between their layers by using first-principles density-functional-theory calculations. Our results showed enhanced lithium binding for graphite and h-BN structures when argon atoms were intercalated. The increased interlayer space doubles the gravimetric lithium capacity for graphite, while the volumetric capacity also increased by around 20% even though the volume was also increased. The ab initio molecular dynamics simulations indicate the thermal stability of such graphite structures against any structural transformation and Li release. The nudged-elastic-band calculations showed that the migration energy barriers were drastically lowered, which promises fast charging capability for batteries containing graphite electrodes. Although a similar level of battery promise was not achieved for h-BN material, its enhanced battery capabilities by argon intercalation also support that the argon intercalation strategy can be a viable route to enhance such honeycomb battery electrodes.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
DOI: 10.1088/1361-648X/ACA8E7
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“Magnus induced diode effect for skyrmions in channels with periodic potentials”. Souza JCB, Vizarim NP, Reichhardt CJO, Reichhardt C, Venegas PA, Journal of physics : condensed matter 35, 015804 (2023). http://doi.org/10.1088/1361-648X/AC9CC5
Abstract: Using a particle based model, we investigate the skyrmion dynamical behavior in a channel where the upper wall contains divots of one depth and the lower wall contains divots of a different depth. Under an applied driving force, skyrmions in the channels move with a finite skyrmion Hall angle that deflects them toward the upper wall for -x direction driving and the lower wall for +x direction driving. When the upper divots have zero height, the skyrmions are deflected against the flat upper wall for -x direction driving and the skyrmion velocity depends linearly on the drive. For +x direction driving, the skyrmions are pushed against the lower divots and become trapped, giving reduced velocities and a nonlinear velocity-force response. When there are shallow divots on the upper wall and deep divots on the lower wall, skyrmions get trapped for both driving directions; however, due to the divot depth difference, skyrmions move more easily under -x direction driving, and become strongly trapped for +x direction driving. The preferred -x direction motion produces what we call a Magnus diode effect since it vanishes in the limit of zero Magnus force, unlike the diode effects observed for asymmetric sawtooth potentials. We show that the transport curves can exhibit a series of jumps or dips, negative differential conductivity, and reentrant pinning due to collective trapping events. We also discuss how our results relate to recent continuum modeling on a similar skyrmion diode system.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
DOI: 10.1088/1361-648X/AC9CC5
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“Ginzburg-Landau surface energy of multiband superconductors : derivation and application to selected systems”. Bekaert J, Bringmans L, Milošević, MV, Journal of physics : condensed matter 35, 325602 (2023). http://doi.org/10.1088/1361-648X/ACD217
Abstract: We determine the energy of an interface between a multiband superconducting and a normal half-space, in presence of an applied magnetic field, based on a multiband Ginzburg-Landau (GL) approach. We obtain that the multiband surface energy is fully determined by the critical temperature, electronic densities of states, and superconducting gap functions associated with the different band condensates. This furthermore yields an expression for the thermodynamic critical magnetic field, in presence of an arbitrary number of contributing bands. Subsequently, we investigate the sign of the surface energy as a function of material parameters, through numerical solution of the GL equations. Here, we consider two distinct cases: (i) standard multiband superconductors with attractive interactions, and (ii) a three-band superconductor with a chiral ground state with phase frustration, arising from repulsive interband interactions. Furthermore, we apply this approach to several prime examples of multiband superconductors, such as metallic hydrogen and MgB2, based on microscopic parameters obtained from first-principles calculations.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
DOI: 10.1088/1361-648X/ACD217
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“Valley-polarized and enhanced transmission in graphene with a smooth strain profile”. Wang S, Tian H, Sun M, Journal of physics : condensed matter 35, 304002 (2023). http://doi.org/10.1088/1361-648X/ACCBF9
Abstract: We explore the influence of strain on the valley-polarized transmission of graphene by employing the wave-function matching and the non-equilibrium Green's function technique. When the transmission is along the armchair direction, we show that the valley polarization and transmission can be improved by increasing the width of the strained region and increasing (decreasing) the extensional strain in the armchair (zigzag) direction. It is noted that the shear strain does not affect transmission and valley polarization. Furthermore, when we consider the smooth strain barrier, the valley-polarized transmission can be enhanced by increasing the smoothness of the strain barrier. We hope that our finding can shed new light on constructing graphene-based valleytronic and quantum computing devices by solely employing strain.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
DOI: 10.1088/1361-648X/ACCBF9
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“A combined experimental and computational approach to understanding CdS pigment oxidation in a renowned early 20th century painting”. Mayda S, Monico L, Krishnan D, De Meyer S, Cotte M, Garrevoet J, Falkenberg G, Sandu ICA, Partoens B, Lamoen D, Romani A, Miliani C, Verbeeck J, Janssens K, Chemistry of materials 35, 10403 (2023). http://doi.org/10.1021/ACS.CHEMMATER.3C01470
Abstract: Cadmium sulfide (CdS)-based yellow pigments have been used in a number of early 20th century artworks, including The Scream series painted by Edvard Munch. Some of these unique paintings are threatened by the discoloration of these CdS-based yellow oil paints because of the oxidation of the original sulfides to sulfates. The experimental data obtained here prove that moisture and cadmium chloride compounds play a key role in promoting such oxidation. To clarify how these two factors effectively prompt the process, we studied the band alignment between CdS, CdCl2, and Cd-(OH)Cl as well as the radicals center dot OH and H3O center dot by density functional theory (DFT) methods. Our results show that a stack of several layers of Cd-(OH)Cl creates a pocket of positive holes at the Cl-terminated surface and a pocket of electrons at the OH-terminated surface by leading in a difference in ionization energy at both surfaces. The resulting band alignment indicates that Cd-(OH)Cl can indeed play the role of an oxidative catalyst for CdS in a moist environment, thus providing an explanation for the experimental evidence.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Antwerp X-ray Imaging and Spectroscopy (AXIS)
DOI: 10.1021/ACS.CHEMMATER.3C01470
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“Driven quasi-on-dimensional classical electron gas in the presence of a constriction: pinning and depinning”. Piacente G, Peeters FM, Physica. E: Low-dimensional systems and nanostructures 34, 224 (2006). http://doi.org/10.1016/j.physe.2006.03.040
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.221
DOI: 10.1016/j.physe.2006.03.040
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“Exciton molecules in quantum wells : influence of the well width fluctuations”. Filinov AV, Peeters FM, Riva C, Lozovik YE, Bonitz M, Few-body systems
T2 –, 3rd International Workshop on Dynamics and Structure of Critically, Stable Quantum Few-Body Systems, SEP 01-05, 2003, Trento, ITALY 34, 149 (2004). http://doi.org/10.1007/s00601-004-0052-4
Abstract: The influence of the well width fluctuations on the dependence of the binding energy of excitonic complexes in quantum wells is studied by using the path-integral Monte-Carlo technique. The results are compared with available experimental data and a good agreement is found.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 0.877
Times cited: 2
DOI: 10.1007/s00601-004-0052-4
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“Nonlinear-cold-quantum magnetotransport in a nondegenerate two-dimensional electron gas”. Monarkha YP, Peeters FM, Europhysics letters 34, 611 (1996). http://doi.org/10.1209/epl/i1996-00504-y
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.095
Times cited: 4
DOI: 10.1209/epl/i1996-00504-y
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“Type II quantum dots in magnetic fields: excitonic behaviour”. Janssens KL, Partoens B, Peeters FM, Microelectronics journal 34, 347 (2003). http://doi.org/10.1016/S0026-2692(03)00023-5
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.163
Times cited: 1
DOI: 10.1016/S0026-2692(03)00023-5
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“Vacancy clustering effect on the electronic and transport properties of bilayer graphene nanoribbons”. Miranda LP, da Costa DR, Peeters FM, Costa Filho RN, Nanotechnology 34, 055706 (2023). http://doi.org/10.1088/1361-6528/AC9F50
Abstract: Experimental realizations of two-dimensional materials are hardly free of structural defects such as e.g. vacancies, which, in turn, modify drastically its pristine physical defect-free properties. In this work, we explore effects due to point defect clustering on the electronic and transport properties of bilayer graphene nanoribbons, for AA and AB stacking and zigzag and armchair boundaries, by means of the tight-binding approach and scattering matrix formalism. Evident vacancy concentration signatures exhibiting a maximum amplitude and an universality regardless of the system size, stacking and boundary types, in the density of states around the zero-energy level are observed. Our results are explained via the coalescence analysis of the strong sizeable vacancy clustering effect in the system and the breaking of the inversion symmetry at high vacancy densities, demonstrating a similar density of states for two equivalent degrees of concentration disorder, below and above the maximum value.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 3.5
DOI: 10.1088/1361-6528/AC9F50
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“Electronically tunable quantum phase slips in voltage-biased superconducting rings as a base for phase-slip flux qubits”. Kenawy A, Magnus W, Milošević, MV, Sorée B, Superconductor Science &, Technology 33, 125002 (2020). http://doi.org/10.1088/1361-6668/ABB8EB
Abstract: Quantum phase slips represent a coherent mechanism to couple flux states of a superconducting loop. Since their first direct observation, there have been substantial developments in building charge-insensitive quantum phase-slip circuits. At the heart of these devices is a weak link, often a nanowire, interrupting a superconducting loop. Owing to the very small cross-sectional area of such a nanowire, quantum phase slip rates in the gigahertz range can be achieved. Instead, here we present the use of a bias voltage across a superconducting loop to electrostatically induce a weak link, thereby amplifying the rate of quantum phase slips without physically interrupting the loop. Our simulations reveal that the bias voltage modulates the free energy barrier between subsequent flux states in a very controllable fashion, providing a route towards a phase-slip flux qubit with a broadly tunable transition frequency.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.6
Times cited: 4
DOI: 10.1088/1361-6668/ABB8EB
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“Effect of zitterbewegung on the propagation of wave packets in ABC-stacked multilayer graphene : an analytical and computational approach”. Lavor IR, da Costa DR, Chaves A, Sena SHR, Farias GA, Van Duppen B, Peeters FM, Journal Of Physics-Condensed Matter 33, 095503 (2021). http://doi.org/10.1088/1361-648X/ABCD7F
Abstract: The time evolution of a low-energy two-dimensional Gaussian wave packet in ABC-stacked n-layer graphene (ABC-NLG) is investigated. Expectation values of the position (x, y) of center-of-mass and the total probability densities of the wave packet are calculated analytically using the Green's function method. These results are confirmed using an alternative numerical method based on the split-operator technique within the Dirac approach for ABC-NLG, which additionally allows to include external fields and potentials. The main features of the zitterbewegung (trembling motion) of wave packets in graphene are demonstrated and are found to depend not only on the wave packet width and initial pseudospin polarization, but also on the number of layers. Moreover, the analytical and numerical methods proposed here allow to investigate wave packet dynamics in graphene systems with an arbitrary number of layers and arbitrary potential landscapes.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 3
DOI: 10.1088/1361-648X/ABCD7F
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“Transition-metal adatoms on 2D-GaAs: a route to chiral magnetic 2D materials by design”. González-García A, López-Pérez W, González-Hernández R, Bacaksiz C, Šabani D, Milošević, MV, Peeters FM, Journal Of Physics-Condensed Matter 33, 145803 (2021). http://doi.org/10.1088/1361-648X/abe077
Abstract: Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties change (become tunable) with respect to concentrations and ordering of the adatoms. In all cases, we reveal presence of strong Dzyaloshinskii–Moriya interaction. These results indicate novel pathways towards two-dimensional chiral magnetic materials by design, tailored for desired applications in magneto-electronics.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
DOI: 10.1088/1361-648X/abe077
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“Aluminum and lithium sulfur batteries : a review of recent progress and future directions”. Akgenc B, Sarikurt S, Yagmurcukardes M, Ersan F, Journal Of Physics-Condensed Matter 33, 253002 (2021). http://doi.org/10.1088/1361-648X/ABFA5E
Abstract: Advanced materials with various micro-/nanostructures have attracted plenty of attention for decades in energy storage devices such as rechargeable batteries (ion- or sulfur based batteries) and supercapacitors. To improve the electrochemical performance of batteries, it is uttermost important to develop advanced electrode materials. Moreover, the cathode material is also important that it restricts the efficiency and practical application of aluminum-ion batteries. Among the potential cathode materials, sulfur has become an important candidate material for aluminum-ion batteries cause of its considerable specific capacity. Two-dimensional materials are currently potential candidates as electrodes from lab-scale experiments to possible pragmatic theoretical studies. In this review, the fundamental principles, historical progress, latest developments, and major problems in Li-S and Al-S batteries are reviewed. Finally, future directions in terms of the experimental and theoretical applications have prospected.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
DOI: 10.1088/1361-648X/ABFA5E
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“Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry”. Sabzalipour A, Mir M, Zarenia M, Partoens B, Journal Of Physics-Condensed Matter 33, 325702 (2021). http://doi.org/10.1088/1361-648X/AC0669
Abstract: We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 1
DOI: 10.1088/1361-648X/AC0669
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“Detection and measurement of picoseconds-pulsed laser energy using a NbTiN superconducting filament”. Harrabi K, Gasmi K, Mekki A, Bahlouli H, Kunwar S, Milošević, MV, IEEE transactions on applied superconductivity 33, 2400205 (2023). http://doi.org/10.1109/TASC.2023.3243193
Abstract: investigate non-equilibrium states created by a laser beam incident on a superconducting NbTiN filament subject to an electrical pulse at 4 K. In absence of the laser excitation, when the amplitude of the current pulse applied to the filament exceeds the critical current value, we monitored the delay time td that marks the collapse of the superconducting phase which is then followed by a voltage rise. We linked the delay time to the applied current using the time-dependent Ginzburg-Landau (TDGL) theory, which enabled us to deduce the cooling (or heat-removal) time from the fit to the experimental data. Subsequently, we exposed the filament biased with a current pulse close to its critical value to a focused laser beam, inducing a normal state in the impact region of the laser beam. We showed that the energy of the incident beam and the incurred delay time are related to each other by a simple expression, that enables direct measurement of incident beam energy by temporal monitoring of the transport response. This method can be extended for usage in single-photon detection regime, and be used for accurate calibration of an arbitrary light source.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.8
DOI: 10.1109/TASC.2023.3243193
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“First-principles discovery of stable two-dimensional materials with high-level piezoelectric response”. Kocabas T, Cakir D, Sevik C, Journal Of Physics-Condensed Matter 33, 115705 (2021). http://doi.org/10.1088/1361-648X/ABD3DA
Abstract: The rational design of two-dimensional (2D) piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical applications. Several materials possessing high piezoelectric response have been reported so far, but a high-throughput first-principles approach to estimate the piezoelectric potential of layered materials has not been performed yet. In this study, we systematically investigated the piezoelectric (e(11), d(11)) and elastic (C-11 and C-12) properties of 128 thermodynamically stable 2D semiconductor materials by employing first-principle methods. Our high-throughput approach demonstrates that the materials containing Group-V elements produce significantly high piezoelectric strain constants, d(11) > 40 pm V-1, and 49 of the materials considered have the e(11) coefficient higher than MoS2 insomuch as BrSSb has one of the largest d(11) with a value of 373.0 pm V-1. Moreover, we established a simple empirical model in order to estimate the d(11) coefficients by utilizing the relative ionic motion in the unit cell and the polarizability of the individual elements in the compounds.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
DOI: 10.1088/1361-648X/ABD3DA
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“Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles”. Bulut P, Beceren B, Yildirim S, Sevik C, Gurel T, Journal Of Physics-Condensed Matter 33, 015501 (2021). http://doi.org/10.1088/1361-648X/ABB867
Abstract: The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then were predicted through semi-classical Boltzmann transport equations within the constant relaxation time approximation. Equilibrium lattice parameter, bulk modulus, elastic constants, and vibrational properties were calculated by using generalized gradient approximation. Calculated properties are in good agreement with available experimental values. Electronic and thermoelectric properties were investigated both with and without considering spin-orbit coupling (SOC) effect which is found to have a strong influence on p-type Seebeck coefficient as well as the power factor of the ZB-AgI. By inclusion of SOC, a reduction of the band-gap and p-type Seebeck coefficients as well as the power factor was found which is the indication of that spin-orbit interaction cannot be ignored for p-type thermoelectric properties of the ZB-AgI. By using deformation potential theory for electronic relaxation time and experimentally predicted lattice thermal conductivity, we obtained aZTvalue 1.69 (0.89) at 400 K for n-type (p-type) carrier concentration of 1.5 x 10(18)(4.6 x10(19)) cm(-3)that makes ZB-AgI as a promising room temperature thermoelectric material.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
DOI: 10.1088/1361-648X/ABB867
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“Exciton trapping in a periodically modulated magnetic field”. Freire JAK, Freire VN, Farias GA, Peeters FM, Brazilian journal of physics 32, 310 (2002). http://doi.org/10.1590/S0103-97332002000200016
Abstract: The behavior of excitons in spatially modulated magnetic fields is described taking into account the exciton spin contribution. The results show that the exciton trapping in periodic magnetic fields is possible and dependent on the modulation profile.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 0.732
Times cited: 1
DOI: 10.1590/S0103-97332002000200016
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“Magnetic field dependence of the normal mode spectrum of a planar complex plasma cluster”. Kong M, Ferreira WP, Partoens B, Peeters FM, IEEE transactions on plasma science 32, 569 (2004). http://doi.org/10.1109/TPS.2004.826084
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.052
Times cited: 4
DOI: 10.1109/TPS.2004.826084
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“Temperature-dependent modeling and characterization of through-silicon via capacitance”. Katti G, Stucchi M, Velenis D, Sorée B, de Meyer K, Dehaene W, IEEE electron device letters 32, 563 (2011). http://doi.org/10.1109/LED.2011.2109052
Abstract: A semianalytical model of the through-silicon via (TSV) capacitance for elevated operating temperatures is derived and verified with electrical measurements. The effect of temperature on the increase in TSV capacitance over different technology parameters is explored, and it is shown that higher oxide thickness reduces the impact of temperature rise on TSV capacitance, while with low doped substrates, which are instrumental for reducing the TSV capacitance, the sensitivity of TSV capacitance to temperature is large and cannot be ignored.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.048
Times cited: 27
DOI: 10.1109/LED.2011.2109052
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“Driven spin transitions in fluorinated single- and bilayer-graphene quantum dots”. Zebrowski DP, Peeters FM, Szafran B, Semiconductor science and technology 32, 065016 (2017). http://doi.org/10.1088/1361-6641/AA6DF4
Abstract: Spin transitions driven by a periodically varying electric potential in dilute fluorinated graphene quantum dots are investigated. Flakes of monolayer graphene as well as electrostatic electron traps induced in bilayer graphene are considered. The stationary states obtained within the tight-binding approach are used as the basis for description of the system dynamics. The dilute fluorination of the top layer lifts the valley degeneracy of the confined states and attenuates the orbital magnetic dipole moments due to current circulation within the flake. The spin-orbit coupling introduced by the surface deformation of the top layer induced by the adatoms allows the spin flips to be driven by the AC electric field. For the bilayer quantum dots the spin flip times is substantially shorter than the spin relaxation. Dynamical effects including many-photon and multilevel transitions are also discussed.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.305
DOI: 10.1088/1361-6641/AA6DF4
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“Two-dimensional hydrogenated buckled gallium arsenide: an ab initio study”. Gonzalez-Garcia A, Lopez-Perez W, Gonzalez-Hernandez R, Rivera-Julio J, Espejo C, Milošević, MV, Peeters FM, Journal Of Physics-Condensed Matter 32, 145502 (2020). http://doi.org/10.1088/1361-648X/AB6043
Abstract: First-principles calculations have been carried out to investigate the stability, structural and electronic properties of two-dimensional (2D) hydrogenated GaAs with three possible geometries: chair, zigzag-line and boat configurations. The effect of van der Waals interactions on 2D H-GaAs systems has also been studied. These configurations were found to be energetic and dynamic stable, as well as having a semiconducting character. Although 2D GaAs adsorbed with H tends to form a zigzag-line configuration, the energy differences between chair, zigzag-line and boat are very small which implies the metastability of the system. Chair and boat configurations display a – direct bandgap nature, while pristine 2D-GaAs and zigzag-line are indirect semiconductors. The bandgap sizes of all configurations are also hydrogen dependent, and wider than that of pristine 2D-GaAs with both PBE and HSE functionals. Even though DFT-vdW interactions increase the adsorption energies and reduce the equilibrium distances of H-GaAs systems, it presents, qualitatively, the same physical results on the stability and electronic properties of our studied systems with PBE functional. According to our results, 2D buckled gallium arsenide is a good candidate to be synthesized by hydrogen surface passivation as its group III-V partners 2D buckled gallium nitride and boron nitride. The hydrogenation of 2D-GaAs tunes the bandgap of pristine 2D-GaAs, which makes it a potential candidate for optoelectronic applications in the blue and violet ranges of the visible electromagnetic spectrum.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
DOI: 10.1088/1361-648X/AB6043
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“Unraveling the Role of Lattice Substitutions on the Stabilization of the Intrinsically Unstable Pb2Sb2O7Pyrochlore: Explaining the Lightfastness of Lead Pyroantimonate Artists&rsquo, Pigments”. Marchetti A, Saniz R, Krishnan D, Rabbachin L, Nuyts G, De Meyer S, Verbeeck J, Janssens K, Pelosi C, Lamoen D, Partoens B, De Wael K, Chemistry Of Materials 32, 2863 (2020). http://doi.org/10.1021/acs.chemmater.9b04821
Abstract: The pyroantimonate pigments Naples yellow and lead tin antimonate yellow are recognized as some of the most stable synthetic yellow pigments in the history of art. However, this exceptional lightfastness is in contrast with experimental evidence suggesting that this class of mixed oxides is of semiconducting nature. In this study the electronic structure and light-induced behavior of the lead pyroantimonate pigments were determined by means of a combined multifaceted analytical and computational approach (photoelectrochemical measurements, UV-vis diffuse reflectance spectroscopy, STEM-EDS, STEM-HAADF, and density functional theory calculations). The results demonstrate both the semiconducting nature and the lightfastness of these pigments. Poor optical absorption and minority carrier mobility are the main properties responsible for the observed stability. In addition, novel fundamental insights into the role played by Na atoms in the stabilization of the otherwise intrinsically unstable Pb2Sb2O7 pyrochlore were obtained.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 8.6
Times cited: 8
DOI: 10.1021/acs.chemmater.9b04821
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“Magnetic field induced vortices in graphene quantum dots”. Lavor IR, da Costa DR, Chaves A, Farias GA, Macedo R, Peeters FM, Journal Of Physics-Condensed Matter 32, 155501 (2020). http://doi.org/10.1088/1361-648X/AB6463
Abstract: The energy spectrum and local current patterns in graphene quantum dots (QD) are investigated for different geometries in the presence of an external perpendicular magnetic field. Our results demonstrate that, for specific geometries and edge configurations, the QD exhibits vortex and anti-vortex patterns in the local current density, in close analogy to the vortex patterns observed in the probability density current of semiconductor QD, as well as in the order parameter of mesoscopic superconductors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
Times cited: 5
DOI: 10.1088/1361-648X/AB6463
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“Strain and electric field tuning of semi-metallic character WCrCO₂, MXenes with dual narrow band gap”. Bafekry A, Akgenc B, Ghergherehchi M, Peeters FM, Journal Of Physics-Condensed Matter 32, 355504 (2020). http://doi.org/10.1088/1361-648X/AB8E88
Abstract: Motivated by the recent successful synthesis of double-M carbides, we investigate structural and electronic properties of WCrC and WCrCO2 monolayers and the effects of biaxial and out-of-plane strain and electric field using density functional theory. WCrC and WCrCO2 monolayers are found to be dynamically stable. WCrC is metallic and WCrCO2 display semi-metallic character with narrow band gap, which can be controlled by strain engineering and electric field. WCrCO2 monolayer exhibits a dual band gap which is preserved in the presence of an electric field. The band gap of WCrCO2 monolayer increases under uniaxial strain while it becomes metallic under tensile strain, resulting in an exotic 2D double semi-metallic behavior. Our results demonstrate that WCrCO2 is a new platform for the study of novel physical properties in two-dimensional Dirac materials and which may provide new opportunities to realize high-speed low-dissipation devices.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
Times cited: 37
DOI: 10.1088/1361-648X/AB8E88
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“Two-dimensional carbon nitride C₆N nanosheet with egg-comb-like structure and electronic properties of a semimetal”. Bafekry A, Shahrokhi M, Shafique A, Jappor HR, Shojaei F, Feghhi SAH, Ghergherehchi M, Gogova D, Nanotechnology 32, 215702 (2021). http://doi.org/10.1088/1361-6528/ABD50C
Abstract: In this study, the structural, electronic and optical properties of theoretically predicted C6N monolayer structure are investigated by means of Density Functional Theory-based First-Principles Calculations. Phonon band dispersion calculations and molecular dynamics simulations reveal the dynamical and thermal stability of the C6N single-layer structure. We found out that the C6N monolayer has large negative in-plane Poisson's ratios along both X and Y direction and the both values are almost four times that of the famous-pentagraphene. The electronic structure shows that C6N monolayer is a semi-metal and has a Dirac-point in the BZ. The optical analysis using the random phase approximation method constructed over HSE06 illustrates that the first peak of absorption coefficient of the C6N monolayer along all polarizations is located in the IR range of spectrum, while the second absorption peak occurs in the visible range, which suggests its potential applications in optical and electronic devices. Interestingly, optically anisotropic character of this system is highly desirable for the design of polarization-sensitive photodetectors. Thermoelectric properties such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity and power factor are investigated as a function of carrier doping at temperatures 300, 400, and 500 K. In general, we predict that the C6N monolayer could be a new platform for study of novel physical properties in two-dimensional semi-metal materials, which may provide new opportunities to realize high-speed low-dissipation devices.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 3.44
DOI: 10.1088/1361-6528/ABD50C
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“Fabry-Perot interferometry with gate-tunable 3D topological insulator nanowires”. Osca J, Moors K, Sorée B, Serra L, Nanotechnology 32, 435002 (2021). http://doi.org/10.1088/1361-6528/AC1633
Abstract: Three-dimensional topological insulator (3D TI) nanowires display remarkable magnetotransport properties that can be attributed to their spin-momentum-locked surface states such as quasiballistic transport and Aharonov-Bohm oscillations. Here, we focus on the transport properties of a 3D TI nanowire with a gated section that forms an electronic Fabry-Perot (FP) interferometer that can be tuned to act as a surface-state filter or energy barrier. By tuning the carrier density and length of the gated section of the wire, the interference pattern can be controlled and the nanowire can become fully transparent for certain topological surface-state input modes while completely filtering out others. We also consider the interplay of FP interference with an external magnetic field, with which Klein tunneling can be induced, and transverse asymmetry of the gated section, e.g. due to a top-gated structure, which displays an interesting analogy with Rashba nanowires. Due to its rich conductance phenomenology, we propose a 3D TI nanowire with gated section as an ideal setup for a detailed transport-based characterization of 3D TI nanowire surface states near the Dirac point, which could be useful towards realizing 3D TI nanowire-based topological superconductivity and Majorana bound states.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 3.44
DOI: 10.1088/1361-6528/AC1633
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