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“Diffusion of fluorine on and between graphene layers”. Sadeghi A, Neek-Amal M, Berdiyorov GR, Peeters FM, Physical review : B : condensed matter and materials physics 91, 014304 (2015). http://doi.org/10.1103/PhysRevB.91.014304
Abstract: Using first-principles calculations and reactive force field molecular dynamics simulations, we study the structural properties and dynamics of a fluorine (F) atom, either adsorbed on the surface of single layer graphene (F/GE) or between the layers of AB stacked bilayer graphene (F@ bilayer graphene). It is found that the diffusion of the F atom is very different in those cases, and that the mobility of the F atom increases by about an order of magnitude when inserted between two graphene layers. The obtained diffusion constant for F/GE is twice larger than that experimentally found for gold adatom and theoretically found for C-60 molecule on graphene. Our study provides important physical insights into the dynamics of fluorine atoms between and on graphene layers and explains the mechanism behind the separation of graphite layers due to intercalation of F atoms.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 15
DOI: 10.1103/PhysRevB.91.014304
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“Diffusion of interacting particles in discrete geometries”. Becker T, Nelissen K, Cleuren B, Partoens B, van den Broeck C, Physical review letters 111, 110601 (2013). http://doi.org/10.1103/PhysRevLett.111.110601
Abstract: We evaluate the self-diffusion and transport diffusion of interacting particles in a discrete geometry consisting of a linear chain of cavities, with interactions within a cavity described by a free-energy function. Exact analytical expressions are obtained in the absence of correlations, showing that the self-diffusion can exceed the transport diffusion if the free-energy function is concave. The effect of correlations is elucidated by comparison with numerical results. Quantitative agreement is obtained with recent experimental data for diffusion in a nanoporous zeolitic imidazolate framework material, ZIF-8.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 8.462
Times cited: 22
DOI: 10.1103/PhysRevLett.111.110601
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“Diffusion of interacting particles in discrete geometries: Equilibrium and dynamical properties”. Becker T, Nelissen K, Cleuren B, Partoens B, Van den Broeck C, Physical review : E : statistical, nonlinear, and soft matter physics 90, 052139 (2014). http://doi.org/10.1103/PhysRevE.90.052139
Abstract: We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their behavior is similar to that of interacting particles in porous materials. Different expressions for the particle jump rates are derived from transition-state theory. Which expression should be used depends on the strength of the interparticle interactions. Analytical expressions for the self-and transport diffusion are derived when correlations, caused by memory effects in the environment, are neglected. The diffusive behavior is studied numerically with kinetic Monte Carlo (kMC) simulations, which reproduces the diffusion including correlations. The effect of correlations is studied by comparing the analytical expressions with the kMC simulations. It is found that the Maxwell-Stefan diffusion can exceed the self-diffusion. To our knowledge, this is the first time this is observed. The diffusive behavior in one-dimensional and higher-dimensional systems is qualitatively the same, with the effect of correlations decreasing for increasing dimension. The length dependence of both the self-and transport diffusion is studied for one-dimensional systems. For long lengths the self-diffusion shows a 1/L dependence. Finally, we discuss when agreement with experiments and simulations can be expected. The assumption that particles in different cavities do not interact is expected to hold quantitatively at low and medium particle concentrations if the particles are not strongly interacting.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.366
Times cited: 8
DOI: 10.1103/PhysRevE.90.052139
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“Diffusion-to-streaming transition in a two-dimensional electron system in a polar semiconductor”. Xu W, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 43, 14134 (1991)
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 24
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“Diffusive transport in a Hall junction with a micro-inhomogeneous magnetic field”. Ibrahim IS, Schweigert VA, Peeters FM, Physical review : B : condensed matter and materials physics 57, 15416 (1998). http://doi.org/10.1103/PhysRevB.57.15416
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 41
DOI: 10.1103/PhysRevB.57.15416
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“Diffusive transport in the hybrid Hall effect device”. Reijniers J, Peeters FM, Journal of applied physics 87, 8088 (2000). http://doi.org/10.1063/1.373502
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Engineering Management (ENM)
Impact Factor: 2.068
Times cited: 12
DOI: 10.1063/1.373502
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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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“Dirac and Klein-Gordon particles in one-dimensional periodic potentials”. Barbier M, Peeters FM, Vasilopoulos P, Milton Pereira J, Physical review : B : condensed matter and materials physics 77, 115446 (2008). http://doi.org/10.1103/PhysRevB.77.115446
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 191
DOI: 10.1103/PhysRevB.77.115446
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“Dirac electrons in a Kronig-Penney potential: dispersion relation and transmission periodic in the strength of the barriers”. Barbier M, Vasilopoulos P, Peeters FM, Physical review : B : solid state 80, 205415 (2009). http://doi.org/10.1103/PhysRevB.80.205415
Abstract: The transmission T and conductance G through one or multiple one-dimensional, ä-function barriers of two-dimensional fermions with a linear energy spectrum are studied. T and G are periodic functions of the strength P of the ä-function barrier V(x,y)/ℏvF=Pä(x). The dispersion relation of a Kronig-Penney (KP) model of a superlattice is also a periodic function of P and causes collimation of an incident electron beam for P=2ðn and n integer. For a KP superlattice with alternating sign of the height of the barriers the Dirac point becomes a Dirac line for P=(n+1/2)ð.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 93
DOI: 10.1103/PhysRevB.80.205415
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“Dirac half-metallicity of thin PdCl₃, nanosheets : investigation of the effects of external fields, surface adsorption and defect engineering on the electronic and magnetic properties”. Bafekry A, Stampfl C, Peeters FM, Scientific Reports 10, 213 (2020). http://doi.org/10.1038/S41598-019-57353-3
Abstract: PdCl3 belongs to a novel class of Dirac materials with Dirac spin-gapless semiconducting characteristics. In this paper based, on first-principles calculations, we have systematically investigated the effect of adatom adsorption, vacancy defects, electric field, strain, edge states and layer thickness on the electronic and magnetic properties of PdCl3 (palladium trichloride). Our results show that when spin-orbital coupling is included, PdCl3 exhibits the quantum anomalous Hall effect with a non-trivial band gap of 24 meV. With increasing number of layers, from monolayer to bulk, a transition occurs from a Dirac half-metal to a ferromagnetic metal. On application of a perpendicular electrical field to bilayer PdCl3, we find that the energy band gap decreases with increasing field. Uniaxial and biaxial strain, significantly modifies the electronic structure depending on the strain type and magnitude. Adsorption of adatom and topological defects have a dramatic effect on the electronic and magnetic properties of PdCl3. In particular, the structure can become a metal (Na), half-metal (Be, Ca, Al, Ti, V, Cr, Fe and Cu with, respective, 0.72, 9.71, 7.14, 6.90, 9.71, 4.33 and 9.5 μB magnetic moments), ferromagnetic-metal (Sc, Mn and Co with 4.55, 7.93 and 2.0 μB), spin-glass semiconductor (Mg, Ni with 3.30 and 8.63 μB), and dilute-magnetic semiconductor (Li, K and Zn with 9.0, 9.0 and 5.80 μB magnetic moment, respectively). Single Pd and double Pd + Cl vacancies in PdCl3 display dilute-magnetic semiconductor characteristics, while with a single Cl vacancy, the material becomes a half-metal. The calculated optical properties of PdCl3 suggest it could be a good candidate for microelectronic and optoelectronics devices.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.6
Times cited: 29
DOI: 10.1038/S41598-019-57353-3
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“Dirac nodal line in bilayer borophene : tight-binding model and low-energy effective Hamiltonian”. Nakhaee M, Ketabi SA, Peeters FM, Physical review B 98, 115413 (2018). http://doi.org/10.1103/PHYSREVB.98.115413
Abstract: Bilayer hexagonal borophene, which is bound together through pillars, is a novel topological semimetal. Using density functional theory, we investigate its electronic band structure and show that it is a Dirac material which exhibits a nodal line. A tight-binding model was constructed based on the Slater-Koster approach, which accurately models the electronic spectrum. We constructed an effective four-band model Hamiltonian to describe the spectrum near the nodal line. This Hamiltonian can be used as a new platform to study the new properties of nodal line semimetals. We found that the nodal line is created by edge states and is very robust against perturbations and impurities. Breaking symmetries can split the nodal line, but cannot open a gap.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 19
DOI: 10.1103/PHYSREVB.98.115413
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“Direct and indirect band-to-band tunneling in germanium-based TFETs”. Kao K-H, Verhulst AS, Vandenberghe WG, Sorée B, Groeseneken G, De Meyer K, IEEE transactions on electron devices 59, 292 (2012). http://doi.org/10.1109/TED.2011.2175228
Abstract: Germanium is a widely used material for tunnel FETs because of its small band gap and compatibility with silicon. Typically, only the indirect band gap of Ge at 0.66 eV is considered. However, direct band-to-band tunneling (BTBT) in Ge should be included in tunnel FET modeling and simulations since the energy difference between the Ge conduction band edges at the L and G valleys is only 0.14 eV at room temperature. In this paper, we theoretically calculate the parameters A and B of Kane's direct and indirect BTBT models at different tunneling directions ([100], [110], and [111]) for Si, Ge and unstrained Si1-xGex. We highlight how the direct BTBT component becomes more important as the Ge mole fraction increases. The calculation of the band-to-band generation rate in the uniform electric field limit reveals that direct tunneling always dominates over indirect tunneling in Ge. The impact of the direct transition in Ge on the performance of two realistic tunnel field-effect transistor configurations is illustrated with TCAD simulations. The influence of field-induced quantum confinement is included in the analysis based on a back-of-the-envelope calculation.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.605
Times cited: 212
DOI: 10.1109/TED.2011.2175228
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“Direct Coulomb and phonon-mediated coupling between spatially separated electron gases”. Tso HC, Vasilopoulos P, Peeters FM, Physical review letters 68, 2516 (1992). http://doi.org/10.1103/PhysRevLett.68.2516
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 7.512
Times cited: 106
DOI: 10.1103/PhysRevLett.68.2516
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“Direct observation of Josephson vortex cores”. Roditchev D, Brun C, Serrier-Garcia L, Cuevas JC, Bessa VHL, Milošević, MV, Debontridder F, Stolyarov V, Cren T, Nature physics 11, 332 (2015). http://doi.org/10.1038/nphys3240
Abstract: Superconducting correlations may propagate between two superconductors separated by a tiny insulating or metallic barrier, allowing a dissipationless electric current to flow(1,2). In the presence of a magnetic field, the maximum supercurrent oscillates(3) and each oscillation corresponding to the entry of one Josephson vortex into the barrier(4). Josephson vortices are conceptual blocks of advanced quantum devices such as coherent terahertz generators(5) or qubits for quantum computing(6), in which on-demand generation and control is crucial. Here, we map superconducting correlations inside proximity Josephson junctions(7) using scanning tunnelling microscopy. Unexpectedly, we find that such Josephson vortices have real cores, in which the proximity gap is locally suppressed and the normal state recovered. By following the Josephson vortex formation and evolution we demonstrate that they originate from quantum interference of Andreev quasiparticles(8), and that the phase portraits of the two superconducting quantum condensates at edges of the junction decide their generation, shape, spatial extent and arrangement. Our observation opens a pathway towards the generation and control of Josephson vortices by applying supercurrents through the superconducting leads of the junctions, that is, by purely electrical means without any need for a magnetic field, which is a crucial step towards high-density on-chip integration of superconducting quantum devices.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 22.806
Times cited: 102
DOI: 10.1038/nphys3240
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“Direction-dependent tunneling through nanostructured magnetic barriers in graphene”. Masir MR, Vasilopoulos P, Matulis A, Peeters FM, Physical review : B : condensed matter and materials physics 77, 235443 (2008). http://doi.org/10.1103/PhysRevB.77.235443
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 212
DOI: 10.1103/PhysRevB.77.235443
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“Disappearance of magnetophonon resonance at high magnetic fields in GaAs-GaAlAs heterojunctions”. Leadley DR, Nicholas RJ, Singleton J, Xu W, Peeters FM, Devreese JT, van Bockstal L, Herlach F, Perenboom JAAJ, Harris JJ, Foxon CT, Surface science : a journal devoted to the physics and chemistry of interfaces 305, 327 (1994). http://doi.org/10.1016/0039-6028(94)90910-5
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 1.925
Times cited: 1
DOI: 10.1016/0039-6028(94)90910-5
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“Disordered graphene Josephson junctions”. Muñoz WA, Covaci L, Peeters FM, Physical review : B : condensed matter and materials physics 91, 054506 (2015). http://doi.org/10.1103/PhysRevB.91.054506
Abstract: A tight-binding approach based on the Chebyshev-Bogoliubov-de Gennes method is used to describe disordered single-layer graphene Josephson junctions. Scattering by vacancies, ripples, or charged impurities is included. We compute the Josephson current and investigate the nature of multiple Andreev reflections, which induce bound states appearing as peaks in the density of states for energies below the superconducting gap. In the presence of single-atom vacancies, we observe a strong suppression of the supercurrent, which is a consequence of strong intervalley scattering. Although lattice deformations should not induce intervalley scattering, we find that the supercurrent is still suppressed, which is due to the presence of pseudomagnetic barriers. For charged impurities, we consider two cases depending on whether the average doping is zero, i.e., existence of electron-hole puddles, or finite. In both cases, short-range impurities strongly affect the supercurrent, similar to the vacancies scenario.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 7
DOI: 10.1103/PhysRevB.91.054506
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“Dispersion of longitudinal plasmons for a quasi-two-dimensional electron gas”. Backes WH, Peeters FM, Brosens F, Devreese JT, Physical review : B : condensed matter and materials physics 45, 8437 (1992). http://doi.org/10.1103/PhysRevB.45.8437
Abstract: Confinement of electrons in ultrathin metallic films leads to subbands. By increasing the thickness of the electron layer, the subbands will dissolve into a quasicontinuum, with the number of electrons per unit volume kept constant. Within the random-phase approximation, the two-dimensional plasmon, which originally follows Stern's dispersion relation, becomes a longitudinal surface plasmon. The plasmon excitations of a model metallic film are investigated by including all subbands. Single-particle excitations, which exhibit the depolarization shift, converge into the plasma excitation spectrum. With further increases in the film thickness, the bulk plasmon arises and the surface plasmon remains. Our analysis shows how quantum size effects evolve into hydrodynamical classical size effects with increasing thickness of the film.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 37
DOI: 10.1103/PhysRevB.45.8437
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“Dispersion relations for circular single and double dusty plasma chains”. Tkachenko DV, Sheridan TE, Misko VR, Physics of plasmas 18, 103709 (2011). http://doi.org/10.1063/1.3651194
Abstract: We derive dispersion relations for a system of identical particles confined in a two-dimensional annular harmonic well and which interact through a Yukawa potential, e.g., a dusty plasma ring. When the particles are in a single chain (i.e., a one-dimensional ring), we find a longitudinal acoustic mode and a transverse optical mode which show approximate agreement with the dispersion relation for a straight configuration for large radii of the ring. When the radius decreases, the dispersion relations modify: there appears an anticrossing of the modes near the crossing point resulting in a frequency gap between the lower and upper branches of the modified dispersion relations. For the double chain (i.e., a two-dimensional zigzag configuration), the dispersion relation has four branches: longitudinal acoustic and optical and transverse acoustic and optical.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.115
Times cited: 7
DOI: 10.1063/1.3651194
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“Distinct magnetic signatures of fractional vortex configurations in multiband superconductors”. da Silva RM, Milošević, MV, Dominguez D, Peeters FM, Albino Aguiar J, Applied physics letters 105, 232601 (2014). http://doi.org/10.1063/1.4904010
Abstract: Vortices carrying fractions of a flux quantum are predicted to exist in multiband superconductors, where vortex core can split between multiple band-specific components of the superconducting condensate. Using the two-component Ginzburg-Landau model, we examine such vortex configurations in a two-band superconducting slab in parallel magnetic field. The fractional vortices appear due to the band-selective vortex penetration caused by different thresholds for vortex entry within each band-condensate, and stabilize near the edges of the sample. We show that the resulting fractional vortex configurations leave distinct fingerprints in the static measurements of the magnetization, as well as in ac dynamic measurements of the magnetic susceptibility, both of which can be readily used for the detection of these fascinating vortex states in several existing multiband superconductors. (C) 2014 AIP Publishing LLC.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.411
Times cited: 22
DOI: 10.1063/1.4904010
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“Distinctive g-factor of Moire-confined excitons in van der Waals heterostructures”. Gobato YG, de Brito CS, Chaves A, Prosnikov MA, Wozniak T, Guo S, Barcelos ID, Milošević, MV, Withers F, Christianen PCM, Nano letters 22, 8641 (2022). http://doi.org/10.1021/ACS.NANOLETT.2C03008
Abstract: We investigated the valley Zeeman splitting of excitonic peaks in the microphotoluminescence (mu PL) spectra of high-quality hBN/WS2/MoSe2/hBN heterostructures under perpendicular magnetic fields up to 20 T. We identify two neutral exciton peaks in the mu PL spectra; the lower-energy peak exhibits a reduced g-factor relative to that of the higher energy peak and much lower than the recently reported values for interlayer excitons in other van der Waals (vdW) heterostructures. We provide evidence that such a discernible g-factor stems from the spatial confinement of the exciton in the potential landscape created by the moire pattern due to lattice mismatch or interlayer twist in heterobilayers. This renders magneto-mu PL an important tool to reach a deeper understanding of the effect of moire patterns on excitonic confinement in vdW heterostructures.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 10.8
Times cited: 3
DOI: 10.1021/ACS.NANOLETT.2C03008
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“Distinctive magnetic properties of CrI3 and CrBr3 monolayers caused by spin-orbit coupling”. Bacaksiz C, Šabani D, Menezes RM, Milošević, MV, Physical Review B 103, 125418 (2021). http://doi.org/10.1103/PhysRevB.103.125418
Abstract: After the discovery of magnetism in monolayer CrI3, the magnetic properties of different 2D materials from the chromium-trihalide family are intuitively assumed to be similar, yielding magnetic anisotropy from the spin-orbit coupling on halide ligands. Here we reveal significant differences between the CrI3 and CrBr3 magnetic monolayers in their magnetic anisotropy, resulting Curie temperature, hysteresis in external magnetic field, and evolution of magnetism with strain, all predominantly attributed to distinctly different interplay of atomic contributions to spin-orbit coupling in two materials.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 18
DOI: 10.1103/PhysRevB.103.125418
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“Diversified vortex phase diagram for a rotating trapped two-band Fermi gas in the BCS-BEC crossover”. Klimin SN, Tempere J, Milošević, MV, New journal of physics 20, 025010 (2018). http://doi.org/10.1088/1367-2630/AAACEB
Abstract: We report the equilibrium vortex phase diagram of a rotating two-band Fermi gas confined to a cylindrically symmetric parabolic trapping potential, using the recently developed finite-temperature effective field theory (Klimin et al 2016 Phys. Rev. A 94 023620). A non-monotonic resonant dependence of the free energy as a function of the temperature and the rotation frequency is revealed for a two-band superfluid. We particularly focus on novel features that appear as a result of interband interactions and can be experimentally resolved. The resonant dependence of the free energy is directly manifested in vortex phase diagrams, where areas of stability for both integer and fractional vortex states are found. The study embraces the BCS-BEC crossover regime and the entire temperature range below the critical temperature T-c. Significantly different behavior of vortex matter as a function of the interband coupling is revealed in the BCS and BEC regimes.
Keywords: A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
Impact Factor: 3.786
Times cited: 6
DOI: 10.1088/1367-2630/AAACEB
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“DIY measurement of your personal HRTF at home : low-cost, fast and validated”. Reijniers J, Partoens B, Peremans H, , 1 (2017)
Abstract: <script type='text/javascript'>document.write(unpmarked('The breakthrough of 3D audio has been hampered by the lack of personalized head-related transfer functions (HRTF) required to create realistic 3D audio environments using headphones. In this paper we present a new method for the user to personalize his/her HRTF, similar to the measurement in an anechoic room, yet it is low-cost and can be carried out at home. We compare the resulting HRTFs with those measured in an anechoic room. Subjecting the participants to a virtual localization experiment, we show that they perform significantly better when using their personalized HRTF, compared to a generic HRTF. We believe this method has the potential of opening the way for large scale commercial use of 3D audio through headphones.'));
Keywords: P3 Proceeding; Engineering sciences. Technology; Engineering Management (ENM); Condensed Matter Theory (CMT)
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“Domain coexistence of magnetism and superconductivity : appearance of confined vortex loops”. Doria MM, de Romaguera ARC, Milošević, MV, Peeters FM, Journal of physics : conference series 97, 012070 (2008). http://doi.org/10.1088/1742-6596/97/1/012070
Abstract: A magnetic moment inside an extreme type II superconductor can have three, but not one or two, confined vortex loops near to the core. For a sub-micron superconducting particle the confined vortex loops eventually break up and reach the surface turning into external vortex pairs.
Keywords: P1 Proceeding; Condensed Matter Theory (CMT)
DOI: 10.1088/1742-6596/97/1/012070
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“Donor transition energy in GaAs-superlattices in a magnetic field along the growth axis”. Shi JM, Peeters FM, Hai GQ, Devreese JT, Physical review : B : condensed matter and materials physics 44, 5692 (1991)
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 78
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“Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study”. Matsubara M, Saniz R, Partoens B, Lamoen D, Physical chemistry, chemical physics 19, 1945 (2017). http://doi.org/10.1039/C6CP06882K
Abstract: We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$_2$ using thermodynamic
principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$_2$ and the solubility limit of the impurities.
Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr
shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 4.123
Times cited: 19
DOI: 10.1039/C6CP06882K
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“Doping effect on the adsorption of NH3 molecule onto graphene quantum dot : from the physisorption to the chemisorption”. Seyed-Talebi SM, Beheshtian J, Neek-Amal M, Journal of applied physics 114, 124307 (2013). http://doi.org/10.1063/1.4822165
Abstract: The adsorption of ammonia molecule onto a graphene hexagonal flake, aluminum (Al) and boron (B) doped graphene flakes (graphene quantum dots, GQDs) are investigated using density functional theory. We found that NH3 molecule is absorbed to the hollow site through the physisorption mechanism without altering the electronic properties of GQD. However, the adsorption energy of NH3 molecule onto the Al- and B-doped GQDs increases with respect GQD resulting chemisorption. The adsorption of NH3 onto the Al-doped and B-doped GQDs makes graphene locally buckled, i.e., B-doped and Al-doped GQDs are not planar. The adsorption mechanism onto a GQD is different than that of graphene. This study reveals important features of the edge passivation and doping effects of the adsorption mechanism of external molecules onto the graphene quantum dots. (C) 2013 AIP Publishing LLC.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 10
DOI: 10.1063/1.4822165
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“Doping of rhenium disulfide monolayers : a systematic first principles study”. Çakir D, Sahin H, Peeters FM, Physical chemistry, chemical physics 16, 16771 (2014). http://doi.org/10.1039/c4cp02007c
Abstract: The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally doped ReS2 monolayers at either the S or Re site were systematically studied by using first principles density functional calculations. We found that substitutional doping of ReS2 depends sensitively on the growth conditions of ReS2. Among the large number of non-metallic atoms, namely H, B, C, Se, Te, F, Br, Cl, As, P. and N, we identified the most promising candidates for n-type and p-type doping of ReS2. While Cl is an ideal candidate for n-type doping, P appears to be the most promising candidate for p-type doping of the ReS2 monolayer. We also investigated the doping of ReS2 with metal atoms, namely Mo, W, Ti, V. Cr, Co, Fe, Mn, Ni, Cu, Nb, Zn, Ru, Os and Pt. Mo, Nb, Ti, and V atoms are found to be easily incorporated in a single layer of ReS2 as substitutional impurities at the Re site for all growth conditions considered in this work. Tuning chemical potentials of dopant atoms energetically makes it possible to dope ReS2 with Fe, Co, Cr, Mn, W, Ru, and Os at the Re site. We observe a robust trend for the magnetic moments when substituting a Re atom with metal atoms such that depending on the electronic configuration of dopant atoms, the net magnetic moment of the doped ReS2 becomes either 0 or 1 mu(B). Among the metallic dopants, Mo is the best candidate for p-type doping of ReS2 owing to its favorable energetics and promising electronic properties.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4.123
Times cited: 58
DOI: 10.1039/c4cp02007c
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“Doping-dependent switch from one- to two-component superfluidity in coupled electron-hole van der Waals heterostructures”. Conti S, Van der Donck M, Perali A, Peeters FM, Neilson D, Physical Review B 101, 220504 (2020). http://doi.org/10.1103/PHYSREVB.101.220504
Abstract: The hunt for high-temperature superfluidity has received new impetus from the discovery of atomically thin stable materials. Electron-hole superfluidity in coupled MoSe2-WSe2 monolayers is investigated using a mean-field multiband model that includes band splitting caused by strong spin-orbit coupling. This splitting leads to a large energy misalignment of the electron and hole bands which is strongly modified by interchanging the doping of the monolayers. The choice of doping determines if the superfluidity is tunable from one to two components.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.7
Times cited: 12
DOI: 10.1103/PHYSREVB.101.220504
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