Mesoscale and Nanoscale Physics (cond-mat.mes-hall)

Abstract: Based on a tight-binding model for the electron system, we investigate the transfer of energy, momentum, and angular momentum mediated by electromagnetic fields among buckminsterfullerene (C$_{60}$) and graphene nano-strips. Our nonequilibrium Green's function approach enables calculations away from local thermal equilibrium where the fluctuation-dissipation theorem breaks down. For example, the forces between C$_{60}$ and current-carrying nano-strips are predicted. It is found that the presence of current usually enhances the van der Waals attractive forces. For two current-carrying graphene strips rotated at some angle, the fluctuational force and torque are much stronger at the nanoscale compared to that of the static Biot-Savart law.

Abstract: When semi-infinite phononic crystals (PCs) are in contact, localized modes may exist at their boundary. The central question is generally to predict their existence and to determine their stability. With the rapid expansion of the field of topological insulators, powerful tools have been developed to address these questions. In particular, when applied to one-dimensional systems with mirror symmetry, the bulk-boundary correspondence claims that the existence of interface modes is given by a topological invariant computed from the bulk properties of the phononic crystal, which ensures strong stability properties. This one-dimensional bulk-boundary correspondence has been proven in various works. Recent attempts have exploited the notion of surface impedance, relying on analytical calculations of the transfer matrix. In the present work, the monotonic evolution of surface impedance with frequency is proven for all one-dimensional phononic crystals with mirror symmetry. This result allows us to establish a stronger version of the bulk-boundary correspondence that guarantees not only the existence but also the uniqueness of a topologically protected interface state. The method is numerically illustrated in the physically relevant case of PCs with imperfect interfaces, where analytical calculations would be out of reach.

Abstract: During the last 15 years bottom-up on-surface synthesis has been demonstrated as an efficient way to synthesize carbon nanostructures with atomic precision, opening the door to unprecedented electronic control at the nanoscale. Nanoporous graphenes (NPGs) fabricated as two-dimensional arrays of graphene nanoribbons (GNRs) represent one of the key recent breakthroughs in the field. NPGs interestingly display in-plane transport anisotropy of charge carriers, and such anisotropy was shown to be tunable by modulating quantum interference. Herein, using large-scale quantum transport simulations, we show that electrical anisotropy in NPGs is not only resilient to disorder but can further be massively enhanced by its presence. This outcome paves the way to systematic engineering of quantum transport in NPGs as a novel concept for efficient quantum devices and architectures.

Abstract: We demonstrate numerically that a pure time-harmonic bias AC current of some particular amplitude $\tau_f$ and angular frequency $\omega_f$ can excite the chaotic magnetization dynamics in a Josephson-like antiferromagnetic (AFM) spin Hall oscillator (SHO) having a biaxial magnetic anisotropy of an AFM layer. The nature of such a stochastic generation regime in a Josephson-like AFM SHO could be explained by the random hopping of the SHO's work point between several quasi-stable states under the action of applied AC current. We revealed that depending on the $\omega_f/\tau_f$ ratio several stochastic generation regimes interspersed with regular generation regimes can be achieved in an AFM SHO that can be used in spintronic sources of random signals and various nano-scale devices utilizing random signals including the spintronic p-bit device considered in this paper. The obtained results are important for the development and optimization of spintronic devices able to generate and process (sub-)THz-frequency random signals promising for ultra-fast probabilistic computing, cryptography, secure communications, etc.

Abstract: Sagnac interferometry can provide a significant improvement in signal-to-noise ratio compared to conventional magnetic imaging based on the magneto-optical Kerr effect (MOKE). We show that this improvement is sufficient to allow quantitative measurements of current-induced magnetic deflections due to spin-orbit torque even in thin-film magnetic samples with perpendicular magnetic anisotropy for which the Kerr rotation is second-order in the magnetic deflection. Sagnac interfermometry can also be applied beneficially for samples with in-plane anisotropy, for which the Kerr rotation is first order in the deflection angle. Optical measurements based on Sagnac interferometry can therefore provide a cross-check on electrical techniques for measuring spin-orbit torque. Different electrical techniques commonly give quantitatively inconsistent results, so that Sagnac interferometry can help to identify which techniques are affected by unidentified artifacts.

Abstract: Two-dimensional Dirac fermions in HgTe quantum wells close to the topological phase transition can generate significant cyclotron emission that is magnetic field tunable in the Terahertz (THz) frequency range. Due to their relativistic-like dynamics, their cyclotron mass is strongly dependent on their electron concentration in the quantum well, providing a second tunability lever and paving the way for a gate-tunable, permanent-magnet Landau laser. In this work, we demonstrate the proof-of-concept of such a back-gate tunable THz cyclotron emitter at fixed magnetic field. The emission frequency detected at 1.5 Tesla is centered on 2.2 THz and can already be electrically tuned over 250 GHz. With an optimized gate and a realistic permanent magnet of 1.0 Tesla, we estimate that the cyclotron emission could be continuously and rapidly tunable by the gate bias between 1 and 3 THz, that is to say on the less covered part of the THz gap.

Abstract: Van der Waals (vdW) heterostructures consisting of Bernal bilayer graphene (BLG) and hexagonal boron nitride (hBN) are investigated. By performing first-principles calculations we capture the essential BLG band structure features for several stacking and encapsulation scenarios. A low-energy model Hamiltonian, comprising orbital and spin-orbit coupling (SOC) terms, is employed to reproduce the hBN-modified BLG dispersion, spin splittings, and spin expectation values. Most important, the hBN layers open an orbital gap in the BLG spectrum, which can range from zero to tens of meV, depending on the precise stacking arrangement of the individual atoms. Therefore, large local band gap variations may arise in experimentally relevant moir\'{e} structures. Moreover, the SOC parameters are small (few to tens of $\mu$eV), just as in bare BLG, but are markedly proximity modified by the hBN layers. Especially when BLG is encapsulated by monolayers of hBN, such that inversion symmetry is restored, the orbital gap and spin splittings of the bands vanish. In addition, we show that a transverse electric field mainly modifies the potential difference between the graphene layers, which perfectly correlates with the orbital gap for fields up to about 1~V/nm. Moreover, the layer-resolved Rashba couplings are tunable by $\sim 5~\mu$eV per V/nm. Finally, by investigating twisted BLG/hBN structures, with twist angles between 6$^{\circ}$ -- 20$^{\circ}$, we find that the global band gap increases linearly with the twist angle. The extrapolated $0^{\circ}$ band gap is about 23~meV and results roughly from the average of the stacking-dependent local band gaps. Our investigations give new insights into proximity spin physics of hBN/BLG heterostructures, which should be useful for interpreting experiments on extended as well as confined (quantum dot) systems.

Abstract: We investigate the mechanical and adsorption properties of single-walled carbon nanotubes (SWCNTs) filled with greenhouse gases through Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) simulations using a recently developed parameterization for the cross-terms of the Lenard-Jones (LJ) potential. Carbon nanotubes interact strongly with CO$_2$ compared to CH$_4$, resulting in a CO$_2$-rich composition inside the nanotubes, with the proportion of CO$_2$ decreasing as the diameter of the nanotubes increases. Contrarily, the smallest nanotubes showed a more even balance between CO$_2$ and CH$_4$ due to gas solidification. The gas does not affect the mechanical response of the nanotubes under tension, but under compression, it presents a complex relationship with the loading direction, nanotube's diameters, chirality, and to a minor extent, the gas composition. Filled zigzag nanotubes showed to be more stable in the presence of fillers, giving the best mechanical performance compared to the filled armchairs. The study confirms carbon nanotubes as effective means of separating CO$_2$ from CH$_4$, presenting good mechanical stability.

Abstract: Carbon nanotubes and graphene are promising nanomaterials to improve the performance of current gas separation membrane technologies. From the molecular modeling perspective, an accurate description of the interfacial interactions is mandatory to understand the gas selectivity in these materials. Most of the molecular dynamics simulations studies considered available force fields with the standard Lorentz-Berthelot (LB) mixing rules to describe the interaction among carbon dioxide (CO$_2$), methane (CH$_4$) and carbon structures. We performed a systematic study in which we showed the LB underestimates the fluid/solid interaction energies compared to the density functional theory (DFT) calculation results. To improve the classical description, we propose a new parametrization for the cross-terms of the Lenard-Jones (LJ) potential by fitting DFT forces and energies. The obtained model enhanced fluid/carbon interface description showed excellent transferability between single-walled carbon nanotubes (SWCNTs) and graphene. To investigate the effect of the new parametrization on the gas structuring within the SWCNTs with varying diameters, we performed Grand Canonical Monte Carlo (GCMC) simulations. We observed considerable differences in the CO$_2$ and CH$_4$ density within SWCNTs compared to those obtained with the standard approach. Our study highlights the importance of going beyond the traditional Lorentz-Berthelot mixing rules in the studies involving solid/fluid interfaces of confined systems.

Abstract: Synthetic materials and heterostructures obtained by the controlled stacking of exfoliated monolayers are emerging as attractive functional materials owing to their highly tunable properties. We present a detailed scanning tunneling microscopy and spectroscopy study of single layer MoS$_2$-on-gold heterostructures as a function of twist angle. We find that their electronic properties are determined by the hybridization of the constituent layers and are modulated at the moir\'e period. The hybridization depends on the layer alignment and the modulation amplitude vanishes with increasing twist angle. We explain our observations in terms of a hybridization between the nearest sulfur and gold atoms, which becomes spatially more homogeneous and weaker as the moir\'e periodicity decreases with increasing twist angle, unveiling the possibility of tunable hybridization of electronic states via twist angle engineering.

Abstract: We investigate quantum transport through a rectangular potential barrier in Weyl semimetals (WSMs) and multi-Weyl semimetals (MSMs), within the framework of Landauer-B\"uttiker formalism. Our study uncovers the role of nodal topology imprinted in the electric current and the shot noise. We find that, in contrast to the finite odd-order conductance and noise power, the even-order contributions vanish at the nodes. Additionally, depending on the topological charge ($J$), the linear conductance ($G_1$) scales with the Fermi energy ($E_F$) as $G_1^{E_F>U}\propto E_F^{2/J}$. We demonstrate that the $E_F$-dependence of the second-order conductance and shot noise power could quite remarkably distinguish an MSM from a WSM depending on the band topology, and may induce several smoking gun experiments in nanostructures made out of WSMs and MSMs. Analyzing shot noise and Fano factor, we show that the transport across the rectangular barrier follows the sub-Poissonian statistics. Interestingly, we obtain universal values of Fano factor at the nodes unique to their topological charges. The universality for a fixed $J$, however, indicates that only a fixed number of open channels participate in the transport through evanescent waves at the nodes. The proposed results can serve as a potential diagnostic tool to identify different topological systems in experiments.