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“Multiband mechanism for the sign reversal of Coulomb drag observed in double bilayer graphene heterostructures”. Zarenia M, Hamilton AR, Peeters FM, Neilson D, Physical review letters 121, 036601 (2018). http://doi.org/10.1103/PHYSREVLETT.121.036601
Abstract: Coupled 2D sheets of electrons and holes are predicted to support novel quantum phases. Two experiments of Coulomb drag in electron-hole (e-h) double bilayer graphene (DBLG) have reported an unexplained and puzzling sign reversal of the drag signal. However, we show that this effect is due to the multiband character of DBLG. Our multiband Fermi liquid theory produces excellent agreement and captures the key features of the experimental drag resistance for all temperatures. This demonstrates the importance of multiband effects in DBLG: they have a strong effect not only on superfluidity, but also on the drag.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 8.462
Times cited: 7
DOI: 10.1103/PHYSREVLETT.121.036601
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“Two-dimensional semimetal states in transition metal trichlorides : a first-principles study”. Yu Y, Xie X, Liu X, Li J, Peeters FM, Li L, Applied physics letters 121, 112405 (2022). http://doi.org/10.1063/5.0105605
Abstract: The two-dimensional (2D) transition metal trihalide (TMX3, X = Cl, Br, I) family has attracted considerable attention in recent years due to the realization of CrCl3, CrBr3, and CrI3 monolayers. Up to now, the main focus of the theoretically predicted TMX3 monolayers has been on the Chern insulator states, which can realize the quantum anomalous Hall effect. Here, using first-principles calculations, we theoretically demonstrate that the stable OsCl3 monolayer has a ferromagnetic ground state and a spin-polarized Dirac point without spin-orbit coupling (SOC), which disappears in the band structure of a Janus OsBr1.5Cl1.5 monolayer. We find that OsCl3 exhibits in-plane magnetization when SOC is included. By manipulating the magnetization direction along the C-2 symmetry axis of the OsCl3 structure, a gapless half-Dirac semimetal state with SOC can be achieved, which is different from the gapped Chern insulator state. Both semimetal states of OsCl3 monolayer without and with SOC exhibit a linear half-Dirac point (twofold degenerate) with high Fermi velocities. The achievement of the 2D semimetal state with SOC is expected to be found in other TMX3 monolayers, and we confirm it in a TiCl3 monolayer. This provides a different perspective to study the band structure with SOC of the 2D TMX3 family.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4
Times cited: 4
DOI: 10.1063/5.0105605
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“Free-standing Si and Ge, and Ge/Si core-shell semiconductor nanowires”. Peelaers H, Partoens B, Peeters FM, Acta physica Polonica: A: general physics, solid state physics, applied physics
T2 –, WELCOME Scientific Meeting on Hybrid Nanostructures, AUG 28-31, 2011, Torun, POLAND 122, 294 (2012)
Abstract: The properties of free-standing silicon and germanium nanowires oriented along the [110] direction are studied using different first principles methods. We show the corrections due to quasi-particles to the band structures obtained using the local-density approximation. The formation energies of B and P doped nanowires are calculated, both in the absence and presence of dangling bond defects and we link these to experimental results. Furthermore, we report on the phonon properties of pure Si and Ge nanowires, as well as Ge/Si core-shell nanowires, and discuss the differences between them.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 0.469
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“Structural transitions in a classical two-dimensional molecule system”. Ferreira WP, Farias GA, Carmona HA, Peeters FM, Solid state communications 122, 665 (2002). http://doi.org/10.1016/S0038-1098(02)00157-6
Abstract: The ground state of a classical two-dimensional (2D) system with a finite number of charge particles, trapped by two positive impurity charges localized at a distance (z(0)) from the. 2D plane and separated from each other by a distance chi(p) are obtained. The impurities are allowed to carry more than one positive charge. This classical system can form a 2D-like classical molecule that exhibits structural transitions and spontaneous symmetry breaking as function of the separation between the positive charges before it transforms into two 2D-like classical atoms. We also observe structural transitions as a function of the dielectric constant of the substrate which supports the charged particles, in addition to broken symmetry states and unbinding of particles. (C) 2002 Elsevier Science Ltd. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.554
Times cited: 3
DOI: 10.1016/S0038-1098(02)00157-6
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“Enhanced stability of single-layer w-Gallenene through hydrogenation”. Badalov SV, Yagmurcukardes M, Peeters FM, Sahin H, The journal of physical chemistry: C : nanomaterials and interfaces 122, 28302 (2018). http://doi.org/10.1021/ACS.JPCC.8B07353
Abstract: Using density functional theory based first-principles calculations, the effect of surface hydrogenation on the structural, dynamical, electronic, and mechanical properties of monolayer washboard-gallenene (w-gallenene) is investigated. It is found that the dynamically stabilized strained monolayer of w-gallenene has a metallic nonmagnetic ground state. Both one-sided and two-sided hydrogenations of w-gallenene suppress its dynamical instability even when unstrained. Unlike one-sided hydrogenated monolayer w-gallenene (os-w-gallenene), two-sided hydrogenated monolayer w-gallenene (ts-w-gallenene) possesses the same crystal structure as w-gallenene. Electronic band structure calculations reveal that monolayers of hydrogenated derivatives of w-gallenene exhibit also metallic nonmagnetic ground state. Moreover, the linear-elastic constants, in-plane stiffness and Poisson ratio, are enhanced by hydrogenation, which is opposite to the behavior of other hydrogenated monolayer crystals. Furthermore, monolayer w-gallenene and ts-w-gallenene remain dynamically stable up to relatively higher biaxial strains as compared to borophene. With its enhanced dynamical stability, robust metallic character, and enhanced linear-elastic properties, hydrogenated monolayer w-gallenene is a potential candidate for nanodevice applications as a two-dimensional flexible metal.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.536
Times cited: 20
DOI: 10.1021/ACS.JPCC.8B07353
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“Edge states in gated bilayer-monolayer graphene ribbons and bilayer domain walls”. Mirzakhani M, Zarenia M, Peeters FM, Journal of applied physics 123, 204301 (2018). http://doi.org/10.1063/1.5025937
Abstract: Using the effective continuum model, the electron energy spectrum of gated bilayer graphene with a step-like region of decoupled graphene layers at the edge of the sample is studied. Different types of coupled-decoupled interfaces are considered, i.e., zigzag (ZZ) and armchair junctions, which result in significant different propagating states. Two non-valley-polarized conducting edge states are observed for ZZ type, which are mainly located around the ZZ-ended graphene layers. Additionally, we investigated both BA-BA and BA-AB domain walls in the gated bilayer graphene within the continuum approximation. Unlike the BA-BA domain wall, which exhibits gapped insulating behaviour, the domain walls surrounded by different stackings of bilayer regions feature valley-polarized edge states. Our findings are consistent with other theoretical calculations, such as from the tight-binding model and first-principles calculations, and agree with experimental observations. Published by AIP Publishing.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 3
DOI: 10.1063/1.5025937
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“Magneto-polarons in monolayer transition-metal dichalcogenides”. Chen Q, Wang W, Peeters FM, Journal of applied physics 123, 214303 (2018). http://doi.org/10.1063/1.5025907
Abstract: Landau levels (LLs) are modified by the Frohlich interaction which we investigate within the improved Wigner-Brillouin theory for energies both below and above the longitudinal-optical-continuum in monolayer MoS2.., WS2, MoSe2, and WSe2. Polaron corrections to the LLs are enhanced in monolayer MoS2 as compared to WS2. A series of levels are found at h omega(LO) + lh omega(c), and in addition, the Frohlich interaction lifts the degeneracy between the levels nh omega(c) and h omega(LO) + lh omega(c) resulting in an anticrossing. The screening effect due to the environment plays an important role in the polaron energy corrections, which are also affected by the effective thickness r(eff) parameter. The polaron anticrossing energy gap E-gap decreases with increasing effective thickness r(eff). Published by AIP Publishing.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 19
DOI: 10.1063/1.5025907
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“C3N Monolayer: Exploring the Emerging of Novel Electronic and Magnetic Properties with Adatom Adsorption, Functionalizations, Electric Field, Charging, and Strain”. Bafekry A, Shayesteh SF, Peeters FM, The journal of physical chemistry: C : nanomaterials and interfaces 123, 12485 (2019). http://doi.org/10.1021/ACS.JPCC.9B02047
Abstract: Two-dimensional polyaniline with structural unit C3N is an indirect semiconductor with 0.4 eV band gap, which has attracted a lot of interest because of its unusual electronic, optoelectronic, thermal, and mechanical properties useful for various applications. Adsorption of adatoms is an effective method to improve and tune the properties of C3N. Using first-principles calculations, we investigated the adsorption of adatoms, including H, O, S, F, Cl, B, C, Si, N, P, Al, Li, Na, K, Be, Mg, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, on C3N. Depending on the adatom size and the number of valence electrons, they may induce metallic, half-metallic, semiconducting, and ferromagnetic-metallic behavior. In addition, we investigate the effects of an electrical field, charging, and strain on C3N and found how the electronic and magnetic properties are modified. Semi- and full hydrogenation are studied. From the mechanical and thermal stability of C3N monolayer, we found it to be a hard material that can withstand large strain. From our calculations, we gained novel insights into the properties of C3N demonstrating its unique electronic and magnetic properties that can be useful for semiconducting, nanosensor, and catalytic applications.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.536
Times cited: 81
DOI: 10.1021/ACS.JPCC.9B02047
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“Strain tunable interlayer and intralayer excitons in vertically stacked MoSe₂/WSe₂, heterobilayers”. Li LL, Gillen R, Palummo M, Milošević, MV, Peeters FM, Applied physics letters 123, 033102 (2023). http://doi.org/10.1063/5.0147761
Abstract: Recently, interlayer and intralayer excitons in transition metal dichalcogenide heterobilayers have been studied both experimentally and theoretically. In spite of a growing interest, these layer-resolved excitons in the presence of external stimuli, such as strain, remain not fully understood. Here, using density-functional theory calculations with many-body effects, we explore the excitonic properties of vertically stacked MoSe2/WSe2 heterobilayer in the presence of in-plane biaxial strain of up to 5%. We calculate the strain dependence of exciton absorption spectrum, oscillator strength, wave function, and binding energy by solving the Bethe-Salpeter equation on top of the standard GW approach. We identify the interlayer and intralayer excitons by analyzing their electron-hole weights and spatial wave functions. We show that with the increase in strain magnitude, the absorption spectrum of the interlayer and intralayer excitons is red-shifted and re-ordered, and the binding energies of these layer-resolved excitons decrease monotonically and almost linearly. We derive the sensitivity of exciton binding energy to the applied strain and find that the intralayer excitons are more sensitive to strain than the interlayer excitons. For instance, a sensitivity of -7.9 meV/% is derived for the intra-MoSe2-layer excitons, which is followed by -7.4 meV/% for the intra-WSe2-layer excitons, and by -4.2 meV/% for the interlayer excitons. Our results indicate that interlayer and intralayer excitons in vertically stacked MoSe2/WSe2 heterobilayer are efficiently tunable by in-plane biaxial strain.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4
Times cited: 2
DOI: 10.1063/5.0147761
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“Assessment of sulfur-functionalized MXenes for li-ion battery applications”. Siriwardane EMD, Demiroglu I, Sevik C, Peeters FM, Çakir D, Journal Of Physical Chemistry C 124, 21293 (2020). http://doi.org/10.1021/ACS.JPCC.0C05287
Abstract: The surface termination of MXenes greatly determines the electrochemical properties and ion kinetics on their surfaces. So far, hydroxyl-, oxygen-, and fluorine-terminated MXenes have been widely studied for energy storage applications. Recently, sulfur-functionalized MXene structures, which possess low diffusion barriers, have been proposed as candidate materials to enhance battery performance. We performed first-principles calculations on the structural, stability, electrochemical, and ion dynamic properties of Li-adsorbed sulfur-functionalized groups 3B, 4B, 5B, and 6B transition-metal (M)-based MXenes (i.e., M2CS2 with M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W). We performed phonon calculations, which indicated that all of the above M2CS2 MXenes, except for Sc, are dynamically stable at T = 0 K. The ground-state structure of each M2CS2 monolayer depends on the type of M atom. For instance, while sulfur prefers to sit at the FCC site on Ti2CS2, it occupies the HCP site of Cr-based MXene. We determined the Li adsorption configurations at different concentrations using the cluster expansion method. The highest maximum open-circuit voltages were computed for the group 4B element (i.e., Ti, Zr, and Hf)-based M2CS2, which are larger than 2.1 V, while their average voltages are approximately 1 V. The maximum voltage for the group 6B element (i.e., Cr, Mo, W)-based M2CS2 is less than 1 V, and the average voltage is less than 0.71 V. We found that S functionalization is helpful for capacity improvements over the O-terminated MXenes. In this respect, the computed storage gravimetric capacity may reach up to 417.4 mAh/g for Ti2CS2 and 404.5 mAh/g for V2CS2. Ta-, Cr-, Mo-, and W-based M2CS2 MXenes show very low capacities, which are less than 100 mAh/g. The Li surface diffusion energy barriers for all of the considered MXenes are less than 0.22 eV, which is favorable for high charging and discharging rates. Finally, ab initio molecular dynamic simulations performed at 400 K and bond-length analysis with respect to Li concentration verify that selected promising systems are robust against thermally induced perturbations that may induce structural transformations or distortions and undesirable Li release.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 3.7
Times cited: 24
DOI: 10.1021/ACS.JPCC.0C05287
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“Strain fields in graphene induced by nanopillar mesh”. Milovanović, SP, Covaci L, Peeters FM, Journal of applied physics 125, 082534 (2019). http://doi.org/10.1063/1.5074182
Abstract: The mechanical and electronic properties of a graphene membrane placed on top of a triangular superlattice of nanopillars are investigated. We use molecular dynamics simulations to access the deformation fields and the tight-binding approaches to calculate the electronic properties. Ripples form in the graphene layer that span across the unit cell, connecting neighboring pillars, in agreement with recent experiments. We find that the resulting pseudo-magnetic field (PMF) varies strongly across the unit cell. We investigate the dependence of PMF on unit cell boundary conditions, height of the pillars, and the strength of the van der Waals interaction between graphene and the substrate. We find direct correspondence with typical experiments on pillars, showing intrinsic “slack” in the graphene membrane. PMF values are confirmed by the local density of states calculations performed at different positions of the unit cell showing pseudo-Landau levels with varying spacings. Our findings regarding the relaxed membrane configuration and the induced strains are transferable to other flexible 2D membranes.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 9
DOI: 10.1063/1.5074182
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“Inner and outer ring states of MoS2 quantum rings : energy spectrum, charge and spin currents”. Chen Q, Li LL, Peeters FM, Journal of applied physics 125, 244303 (2019). http://doi.org/10.1063/1.5094200
Abstract: We investigate the energy levels and persistent currents of MoS2 quantum rings having different shapes and edge types in the presence of a perpendicular magnetic field by means of the tight-binding approach. We find states localized at the inner and outer boundaries of the ring. These energy levels exhibit different magnetic field dependences for the inner and outer ring states due to their different localization properties. They both exhibit the usual Aharanov-Bohm oscillations but with different oscillation periods. In the presence of spin-orbit coupling, we show distinct spin and charge persistent currents for inner and outer ring states. We find well-defined spin currents with negligibly small charge currents. This is because the local currents of spin-up and -down states flow in opposite directions.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 11
DOI: 10.1063/1.5094200
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“Determining the molecular orientation on the metal nanoparticle surface through surface-enhanced Raman spectroscopy and density functional theory simulations”. Akbali B, Yagmurcukardes M, Peeters FM, Lin H-Y, Lin T-Y, Chen W-H, Maher S, Chen T-Y, Huang C-H, Journal Of Physical Chemistry C 125, 16289 (2021). http://doi.org/10.1021/ACS.JPCC.1C03931
Abstract: We report here the efficacy of surface-enhanced Raman spectroscopy (SERS) measurements as a probe for molecular orientation. 4-Aminobenzoic acid (PABA) on a surface consisting of silver (Ag) nanoparticles (NPs) is investigated. We find that the orientation of the PABA molecule on the SERS substrate is estimated based on the relative change in the magnitude of the C-H stretching bands on the SERS substrate, and it is found that the molecule assumes a horizontal orientation on the Ag-NP surface. The strong molecule-metal interaction is determined by an abnormal enhanced SERS band appearing at 980 cm(-1), and the peak is assigned to an out-of-plane amine vibrational mode, which is supported by our ab initio calculations. DFT-based Raman activity calculations corroborate the SERS results, revealing that (i) the PABA molecule attaches to the surface of Ag-NPs with its alpha dimers rather than single-molecule binding and (ii) the molecule preserves its alpha dimers in an aqueous environment. Our results demonstrate that SERS can be used to gain deeper insights into the molecular orientation on metal nanoparticle surfaces.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.536
Times cited: 9
DOI: 10.1021/ACS.JPCC.1C03931
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“Tuning the bandgap and introducing magnetism into monolayer BC3 by strain/defect engineering and adatom/molecule adsorption”. Bafekry A, Shayesteh SF, Ghergherehchi M, Peeters FM, Journal of applied physics 126, 144304 (2019). http://doi.org/10.1063/1.5097264
Abstract: Using first-principles calculations, we study the structural, electronic, and optical properties of pristine BC3. Our results show that BC3 is a semiconductor which can be useful in optoelectronic device applications. Furthermore, we found that the electronic properties of BC3 can be modified by strain and the type of edge states. With increasing thickness, the indirect bandgap decreases from 0.7 eV (monolayer) to 0.27 eV (bulk). Upon uniaxial tensile strain along the armchair and zigzag directions, the bandgap slightly decreases, and with increasing uniaxial strain, the bandgap decreases, and when reaching -8%, a semiconductor-to-metal transition occurs. By contrast, under biaxial strain, the bandgap increases to 1.2 eV in +8% and decreases to zero in -8%. BC3 nanoribbons with different widths exhibit magnetism at the zigzag edges, while, at the armchair edges, they become semiconductor, and the bandgap is in the range of 1.0-1.2 eV. Moreover, we systematically investigated the effects of adatoms/molecule adsorption and defects on the structural, electronic, and magnetic properties of BC3. The adsorption of various adatoms and molecules as well as topological defects (vacancies and Stone-Wales defects) can modify the electronic properties. Using these methods, one can tune BC3 into a metal, half-metal, ferromagnetic-metal, and dilute-magnetic semiconductor or preserve its semiconducting character. Published under license by AIP Publishing.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 56
DOI: 10.1063/1.5097264
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“Two-dimensional carbon nitride (2DCN) nanosheets : tuning of novel electronic and magnetic properties by hydrogenation, atom substitution and defect engineering”. Bafekry A, Shayesteh SF, Peeters FM, Journal of applied physics 126, 215104 (2019). http://doi.org/10.1063/1.5120525
Abstract: By employing first-principles calculations within the framework of density functional theory, we investigated the structural, electronic, and magnetic properties of graphene and various two-dimensional carbon-nitride (2DNC) nanosheets. The different 2DCN gives rise to diverse electronic properties such as metals (C3N2), semimetals (C4N and C9N4), half-metals (C4N3), ferromagnetic-metals (C9N7), semiconductors (C2N, C3N, C3N4, C6N6, and C6N8), spin-glass semiconductors (C10N9 and C14N12), and insulators (C2N2). Furthermore, the effects of adsorption and substitution of hydrogen atoms as well as N-vacancy defects on the electronic and magnetic properties are systematically studied. The introduction of point defects, including N vacancies, interstitial H impurity into graphene and different 2DCN crystals, results in very different band structures. Defect engineering leads to the discovery of potentially exotic properties that make 2DCN interesting for future investigations and emerging technological applications with precisely tailored properties. These properties can be useful for applications in various fields such as catalysis, energy storage, nanoelectronic devices, spintronics, optoelectronics, and nanosensors. Published under license by AIP Publishing.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 70
DOI: 10.1063/1.5120525
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“Zitterbewegung of moiré, excitons in twisted MoS₂/WSe₂, heterobilayers”. Lavor IR, da Costa DR, Covaci L, Milošević, MV, Peeters FM, Chaves A, Physical review letters 127, 106801 (2021). http://doi.org/10.1103/PHYSREVLETT.127.106801
Abstract: The moire pattern observed in stacked noncommensurate crystal lattices, such as heterobilayers of transition metal dichalcogenides, produces a periodic modulation of their band gap. Excitons subjected to this potential landscape exhibit a band structure that gives rise to a quasiparticle dubbed the moire exciton. In the case of MoS2/WSe2 heterobilayers, the moire trapping potential has honeycomb symmetry and, consequently, the moire exciton band structure is the same as that of a Dirac-Weyl fermion, whose mass can be further tuned down to zero with a perpendicularly applied field. Here we show that, analogously to other Dirac-like particles, the moire exciton exhibits a trembling motion, also known as Zitterbewegung, whose long timescales are compatible with current experimental techniques for exciton dynamics. This promotes the study of the dynamics of moire excitons in van der Waals heterostructures as an advantageous solid-state platform to probe Zitterbewegung, broadly tunable by gating and interlayer twist angle.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Times cited: 5
DOI: 10.1103/PHYSREVLETT.127.106801
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“Hydrogenation-controlled band engineering of dumbbell graphene”. Song Y, Chen M, Xie X, Liu X, Li J, Peeters FM, Li L, Nano energy 127, 109763 (2024). http://doi.org/10.1016/J.NANOEN.2024.109763
Abstract: The stability of the dumbbell structure has been confirmed by previous theory and experiment. Based on firstprinciples calculations, we proposed hexagonal dumbbell graphene (HDB C10) and rectangular dumbbell graphene (RDB C10) monolayers containing periodically raised C (CR) atoms. They turn out to have high mobility semiconductor properties. By adsorbing H atoms on these CR atoms, their band structures can be widely tuned from semiconductor to semimetal. When considering adsorption of two/four H atoms on the unit cell of the dumbbell structure, the bandgap can be increased, and isolated flat band structures can be obtained by further adding or removing H atoms. Remarkably, two different Dirac band structures can be found in the HDB/RDB C10H2-I monolayers. The HDB C10H2-I shows a Dirac cone with isotropic Fermi velocities, while the RDB C10H2-I monolayer exhibits a quasi-one-dimensional Dirac nodal line with varying Fermi velocities along the XS path. Tight-binding (TB) models are constructed including nearest neighbor (NN) and next NN hopping in order to understand our DFT results. These TB models are related to the Su-Schrieffer-Heeger model, and are able to explain the tunable topological properties of the RDB C10H2-I monolayer. They not only are able to explain the different kinds of Fermi velocity, but also can predict the emergence of topological edge states, providing a good platform for research on Dirac fermions. The HDB/RDB C10 monolayer exhibits more freedom of tunable band structures and more stable hydrogen storage capacity, making it superior to graphene. Finally, possible experimental synthesis paths of these DB monolayers are provided.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 17.6
DOI: 10.1016/J.NANOEN.2024.109763
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“Structural properties and melting of a quasi-one dimensional classical Wigner crystal”. Piacente G, Schweigert IV, Betouras JJ, Peeters FM, Solid state communications 128, 57 (2003). http://doi.org/10.1016/S0038-1098(03)00647-1
Abstract: The structural and melting properties of a quasi-one dimensional system of charged particles, interacting through a screened Coulomb potential are investigated. Depending on the density and the screening length, the system crystallizes in different lattice structures. The structural phase transitions between them are of first or second order. The melting of the system is studied through Monte Carlo simulations and reentrant behavior as a function of density is observed as well as evidence of anisotropic melting. (C) 2003 Published by Elsevier Ltd.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.554
Times cited: 9
DOI: 10.1016/S0038-1098(03)00647-1
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“Asymmetric versus symmetric HgTe/CdxHg1-x Te double quantum wells: Bandgap tuning without electric field”. Topalovic DB, Arsoski VV, Tadic MZ, Peeters FM, Journal Of Applied Physics 128, 064301 (2020). http://doi.org/10.1063/5.0016069
Abstract: We investigate the electron states in double asymmetric HgTe / Cd x Hg 1 – x Te quantum wells grown along the [ 001 ] direction. The subbands are computed by means of the envelope function approximation applied to the eight-band Kane k . mml:mspace width=“.1em”mml:mspace p model. The asymmetry of the confining potential of the double quantum wells results in a gap opening, which is absent in the symmetric system where it can only be induced by an applied electric field. The bandgap and the subbands are affected by spin-orbit coupling, which is a consequence of the asymmetry of the confining potential. The electron-like and hole-like states are mainly confined in different quantum wells, and the enhanced hybridization between them opens a spin-dependent hybridization gap at a finite in-plane wavevector. We show that both the ratio of the widths of the two quantum wells and the mole fraction of the C d x H g 1 – x Te barrier control both the energy gap between the hole-like states and the hybridization gap. The energy subbands are shown to exhibit inverted ordering, and therefore, a nontrivial topological phase could emerge in the system.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.2
Times cited: 4
DOI: 10.1063/5.0016069
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“Optical absorption window in Na₃Bi based three-dimensional Dirac electronic system”. Li QN, Xu W, Xiao YM, Ding L, Van Duppen B, Peeters FM, Journal Of Applied Physics 128, 155707 (2020). http://doi.org/10.1063/5.0022669
Abstract: We present a detailed theoretical study of the optoelectronic properties of a Na3Bi based three-dimensional Dirac electronic system (3DDES). The optical conductivity is evaluated using the energy-balance equation derived from a Boltzmann equation, where the electron Hamiltonian is taken from a simplified k . p approach. We find that for short-wavelength irradiation, the optical absorption in Na3Bi is mainly due to inter-band electronic transitions. In contrast to the universal optical conductance observed for graphene, the optical conductivity for Na3Bi based 3DDES depends on the radiation frequency but not on temperature, carrier density, and electronic relaxation time. In the radiation wavelength regime of about 5 mu m, < lambda < 200 mu m, an optical absorption window is found. This is similar to what is observed in graphene. The position and width of the absorption window depend on the direction of the light polarization and sensitively on temperature, carrier density, and electronic relaxation time. Particularly, we demonstrate that the inter-band optical absorption channel can be switched on and off by applying the gate voltage. This implies that similar to graphene, Na3Bi based 3DDES can also be applied in infrared electro-optical modulators. Our theoretical findings are helpful in gaining an in-depth understanding of the basic optoelectronic properties of recently discovered 3DDESs.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.2
Times cited: 1
DOI: 10.1063/5.0022669
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“Machine learning approach to constructing tight binding models for solids with application to BiTeCl”. Nakhaee M, Ketabi SA, Peeters FM, Journal Of Applied Physics 128, 215107 (2020). http://doi.org/10.1063/5.0023980
Abstract: Finding a tight-binding (TB) model for a desired solid is always a challenge that is of great interest when, e.g., studying transport properties. A method is proposed to construct TB models for solids using machine learning (ML) techniques. The approach is based on the LCAO method in combination with Slater-Koster (SK) integrals, which are used to obtain optimal SK parameters. The lattice constant is used to generate training examples to construct a linear ML model. We successfully used this method to find a TB model for BiTeCl, where spin-orbit coupling plays an essential role in its topological behavior.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.2
Times cited: 10
DOI: 10.1063/5.0023980
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“Extended stability region for large bipolarons through interaction with multiple phonon branches”. Verbist G, Peeters FM, Devreese JT, Ferroelectrics 130, 27 (1992). http://doi.org/10.1080/00150199208019532
Abstract: The large (bi)polaron is investigated for the case where the electron interacts with multiple LO-phonon branches. Explicit expressions for the groundstate energy and the effective mass are obtained within the Feynman polaron model approximation and they are applied to the material SrTiO3. The results of an effective LO-phonon branch approximation are compared with the results in which all LO-phonon branches are explicitly included. We show how the stability region for large bipolaron formation is enlarged when the electrons interact with multiple LO-phonon branches. The possible relevance of this result for the high-T(c) superconductors is pointed out.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 0.469
Times cited: 19
DOI: 10.1080/00150199208019532
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“The vortex-magnetic dipole interaction in the London approximation”. Milošević, MV, Yampolskii SV, Peeters FM, Journal of low temperature physics 130, 321 (2003). http://doi.org/10.1023/A:1022200504151
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.3
Times cited: 3
DOI: 10.1023/A:1022200504151
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“Vortex matter in the presence of magnetic pinning centra”. Milošević, MV, Peeters FM, Journal of low temperature physics 130, 311 (2003). http://doi.org/10.1023/A:1022248420080
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.3
Times cited: 3
DOI: 10.1023/A:1022248420080
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“Chester supersolid of spatially indirect excitons in double-layer semiconductor heterostructures”. Conti S, Perali A, Hamilton AR, Milošević, MV, Peeters FM, Neilson D, Physical review letters 130, 057001 (2023). http://doi.org/10.1103/PHYSREVLETT.130.057001
Abstract: A supersolid, a counterintuitive quantum state in which a rigid lattice of particles flows without resistance, has to date not been unambiguously realized. Here we reveal a supersolid ground state of excitons in a double-layer semiconductor heterostructure over a wide range of layer separations outside the focus of recent experiments. This supersolid conforms to the original Chester supersolid with one exciton per supersolid site, as distinct from the alternative version reported in cold-atom systems of a periodic density modulation or clustering of the superfluid. We provide the phase diagram augmented by the supersolid. This new phase appears at layer separations much smaller than the predicted exciton normal solid, and it persists up to a solid-solid transition where the quantum phase coherence collapses. The ranges of layer separations and exciton densities in our phase diagram are well within reach of the current experimental capabilities.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 8.6
Times cited: 7
DOI: 10.1103/PHYSREVLETT.130.057001
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“Interlink between Abnormal Water Imbibition in Hydrophilic and Rapid Flow in Hydrophobic Nanochannels”. Zhou R, Neek-Amal M, Peeters FM, Bai B, Sun C, Physical Review Letters 132, 184001 (2024). http://doi.org/10.1103/PhysRevLett.132.184001
Abstract: Nanoscale extension and refinement of the Lucas-Washburn model is presented with a detailed analysis of recent experimental data and extensive molecular dynamics simulations to investigate rapid water flow and water imbibition within nanocapillaries. Through a comparative analysis of capillary rise in hydrophilic nanochannels, an unexpected reversal of the anticipated trend, with an abnormal peak, of imbibition length below the size of 3 nm was discovered in hydrophilic nanochannels, surprisingly sharing the same physical origin as the well-known peak observed in flow rate within hydrophobic nanochannels. The extended imbibition model is applicable across diverse spatiotemporal scales and validated against simulation results and existing experimental data for both hydrophilic and hydrophobic
Keywords: A1 Journal Article; CMT
Impact Factor: 8.6
Times cited: 1
DOI: 10.1103/PhysRevLett.132.184001
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“A perspective on the state-of-the-art functionalized 2D materials”. Duran TA, Yayak YO, Aydin H, Peeters FM, Yagmurcukardes M, Journal of applied physics 134, 120901 (2023). http://doi.org/10.1063/5.0158859
Abstract: Two-dimensional (2D) ultra-thin materials are more crucial than their bulk counterparts for the covalent functionalization of their surface owing to atomic thinness, large surface-to-volume ratio, and high reactivity of surface atoms having unoccupied orbitals. Since the surface of a 2D material is composed of atoms having unoccupied orbitals, covalent functionalization enables one to improve or precisely modify the properties of the ultra-thin materials. Chemical functionalization of 2D materials not only modifies their intrinsic properties but also makes them adapted for nanotechnology applications. Such engineered materials have been used in many different applications with their improved properties. In the present Perspective, we begin with a brief history of functionalization followed by the introduction of functionalized 2D materials. Our Perspective is composed of the following sections: the applications areas of 2D graphene and graphene oxide crystals, transition metal dichalcogenides, and in-plane anisotropic black phosphorus, all of which have been widely used in different nanotechnology applications. Finally, our Perspectives on the future directions of applications of functionalized 2D materials are given. The present Perspective sheds light on the current progress in nanotechnological applications of engineered 2D materials through surface functionalization.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.2
DOI: 10.1063/5.0158859
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“Optical spectrum of n-type and p-type monolayer MoS₂, in the presence of proximity-induced interactions”. Liu J, Xu W, Xiao YM, Ding L, Li HW, Peeters FM, Journal of applied physics 134, 224301 (2023). http://doi.org/10.1063/5.0181003
Abstract: In this paper, we examined the effects of proximity-induced interactions such as Rashba spin-orbit coupling and effective Zeeman fields (EZFs) on the optical spectrum of n-type and p-type monolayer (ML)-MoS2. The optical conductivity is evaluated using the standard Kubo formula under random-phase approximation by including the effective electron-electron interaction. It has been found that there exist two absorption peaks in n-type ML-MoS2 and two knife shaped absorptions in p-type ML-MoS2, which are contributed by the inter-subband spin-flip electronic transitions within conduction and valence bands at valleys K and K ' with a lifted valley degeneracy. The optical absorptions in n-type and p-type ML-MoS 2 occur in THz and infrared radiation regimes and the position, height, and shape of them can be effectively tuned by Rashba parameter, EZF parameters, and carrier density. The interesting theoretical predictions in this study would be helpful for the experimental observation of the optical absorption in infrared to THz bandwidths contributed by inter-subband spin-flip electronic transitions in a lifted valley degeneracy monolayer transition metal dichalcogenides system. The obtained results indicate that ML-MoS2 with the platform of proximity interactions make it a promising infrared and THz material for optics and optoelectronics.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.2
DOI: 10.1063/5.0181003
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“Observation of temperature induced phase transitions in TiO superconducting thin film via infrared measurement”. Zhou S, Zhang C, Xu W, Zhang J, Xiao Y, Ding L, Wen H, Cheng X, Hu C, Li H, Li X, Peeters FM, Infrared physics and technology 137, 105160 (2024). http://doi.org/10.1016/J.INFRARED.2024.105160
Abstract: In contrast to conventional polycrystalline titanium oxide (TiO), it was found recently that the superconducting transition temperature Tc can be significantly enhanced from about 2 K to 7.4 K in cubic TiO thin films grown epitaxially on alpha-Al2O3 substrates. This kind of TiO film is also expected to have distinctive optoelectronic properties, which are still not very clear up to now. Herein, by using infrared (IR) reflection measurement we investigate the temperature-dependent optoelectronic response of a cubic TiO thin film, in which temperature induced phase transitions are observed. The semiconductor-, metallic- and semiconductor-like electronic phases of this superconducting film are found in the temperature regimes from 10 to 110 K, 110 to 220 K and above 220 K, respectively. The results obtained optically are consistent with those measured by transport experiment. Furthermore, based on an improved reflection model developed here, we extract the complex optical conductivity of the cubic TiO thin film. We are able to approximately determine the characteristic parameters (e.g., effective electron mass, carrier density, scattering time, etc.) for different electronic phases by fitting the optical conductivity with the modified Lorentz formula. These results not only deepen our understanding of the fundamental physics for cubic TiO thin films but also may find applications in optoelectronic devices based on superconductors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.3
DOI: 10.1016/J.INFRARED.2024.105160
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“Terahertz magneto-optical properties of Nitrogen-doped diamond”. Xiao H, Wen H, Xu W, Cheng Y, Zhang J, Cheng X, Xiao Y, Ding L, Li H, He B, Peeters FM, Infrared physics and technology 138, 105237 (2024). http://doi.org/10.1016/J.INFRARED.2024.105237
Abstract: Nitrogen-doped diamond (N-D) is one of the most important carbon-based electronic and optical materials. Here we study the terahertz (THz) magneto-optical (MO) properties of N-D grown by microwave plasma-enhanced chemical vapor deposition. The optical microscope, SEM, XRD, Raman spectrum, FTIR spectroscopy and XPS are used for the characterization of N-D samples. Applying THz time-domain spectroscopy (TDS), in combination with the polarization test and the presence of magnetic field in Faraday geometry, THz MO transmissions through N-D are measured from 0 to 8 T at 80 K. The complex right- and left-handed circular transmission coefficients and MO conductivities for N-D are obtained accordingly. Through fitting the experimental results with theoretical formulas of the dielectric constant and MO conductivities for an electron gas, we are able to determine magneto-optically the key electronic parameters of N-D, such as the static dielectric constant epsilon b, the electron density ne, the electronic relaxation time tau, the electronic localization factor alpha and, particularly, the effective electron mass m* obtained under non-resonant condition. The dependence of these parameters upon magnetic field is examined and analyzed. We find that the MO conductivities of N-D can be described rightly by the MO Drude-Smith formulas developed by us previously. It is shown that N-doping and the presence of the magnetic field can lead towards the larger epsilon b and heavier m* in diamond, while ne/tau/alpha in N-D decreases/increases/decreases with increasing magnetic field. The results obtained from this work are benefit to us in gaining an in-depth understanding of the electronic and optoelectronic properties of N-D.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.3
DOI: 10.1016/J.INFRARED.2024.105237
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