Wave transmission and its universal fluctuations in one-dimensional systems with Lévy-like disorder: Schrödinger, Klein-Gordon, and Dirac equations.

We investigate the propagation of waves in one-dimensional systems with Lévy-type disorder. We perform a complete analysis of nonrelativistic and relativistic wave transmission submitted to potential barriers whose width, separation, or both follow Lévy distributions characterized by an exponent 0<α<1. For the first two cases, where one of the parameters is fixed, nonrelativistic and relativistic waves present anomalous localization, 〈T〉∝L^{-α}. However, for the latter case, in which both parameters follow a Lévy distribution, nonrelativistic and relativistic waves present a transition between anomalous and standard localization as the incidence energy increases relative to the barrier height. Moreover, we obtain the localization diagram delimiting anomalous and standard localization regimes, in terms of incidence angle and energy. Finally, we verify that transmission fluctuations, characterized by its standard deviation, are universal, independent of barrier architecture, wave equation type, incidence energy, and angle, further extending earlier studies on electronic localization.

Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene.

We employ first principles calculations to investigate the electronic, optical, and thermoelectric properties of ten boron-doped nitrogenated holey graphene (NHG) monolayers. We find that most of the proposed structures remain stable during ab initio molecular dynamics simulations, in spite of their increased formation energies. Density functional theory calculations employing a hybrid functional predict band gaps ranging from 0.73 eV to 2.30 eV. In general, we find that boron doping shifts optical absorption towards the visible spectrum, and also reduces light reflection in this region. On the other hand, the magnitude of optical absorption coefficients are reduced. Regarding the thermoelectric properties, we predict that boron doping can enhance the figure of merit ZT of NHG by up to 55%. Our results indicate that boron-doped NHG monolayers may find application in solar cells and thermoelectric devices.

Dirac wave transmission in Lévy-disordered systems.

We investigate the propagation of electronic waves described by the Dirac equation subject to a Lévy-type disorder distribution. Our numerical calculations, based on the transfer matrix method, in a system with a distribution of potential barriers show that it presents a phase transition from anomalous to standard to anomalous localization as the incidence energy increases. In contrast, electronic waves described by the Schrödinger equation do not present such transitions. Moreover, we obtain the phase diagram delimiting anomalous and standard localization regimes, in the form of an incidence angle versus incidence energy diagram, and argue that transitions can also be characterized by the behavior of the dispersion of the transmission. We attribute this transition to an abrupt reduction in the transmittance of the system when the incidence angle is higher than a critical value which induces a decrease in the transmission fluctuations.

Borophene hydride: a stiff 2D material with high thermal conductivity and attractive optical and electronic properties.

Two-dimensional (2D) structures of boron atoms, so-called borophene, have recently attracted remarkable attention. In a recent exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we conducted extensive first-principles calculations to explore the mechanical, thermal conduction, electronic and optical responses of borophene hydride. The mechanical response of borophene hydride was found to be anisotropic, with an elastic modulus of 131 N m-1 and a high tensile strength of 19.9 N m-1 along the armchair direction. Notably, it was shown that by applying mechanical loading the metallic electronic character of borophene hydride can be altered to direct band-gap semiconducting, very appealing for application in nanoelectronics. The absorption edge of the imaginary part of the dielectric function was found to occur in the visible range of light for parallel polarization. Finally, it was estimated that this novel 2D structure at room temperature can exhibit high thermal conductivities of 335 W mK-1 and 293 W mK-1 along the zigzag and armchair directions, respectively. Our study confirms that borophene hydride shows an outstanding combination of interesting mechanical, electronic, optical and thermal conduction properties, which are promising for the design of novel nanodevices.

Thermal Conductivity of Graphene-hBN Superlattice Ribbons.

Superlattices are ideal model systems for the realization and understanding of coherent (wave-like) and incoherent (particle-like) phonon thermal transport. Single layer heterostructures of graphene and hexagonal boron nitride have been produced recently with sharp edges and controlled domain sizes. In this study we employ nonequilibrium molecular dynamics simulations to investigate the thermal conductivity of superlattice nanoribbons with equal-sized domains of graphene and hexagonal boron nitride. We analyze the dependence of the conductivity with the domain sizes, and with the total length of the ribbons. We determine that the thermal conductivity reaches a minimum value of 89 W m-1K-1 for ribbons with a superlattice period of 3.43 nm. The effective phonon mean free path is also determined and shows a minimum value of 32 nm for the same superlattice period. Our results also reveal that a crossover from coherent to incoherent phonon transport is present at room temperature for BNC nanoribbons, as the superlattice period becomes comparable to the phonon coherence length. Analyzing phonon populations relative to the smallest superlattice period, we attribute the minimum thermal conductivity to a reduction in the population of flexural phonons when the superlattice period equals 3.43 nm. The ability to manipulate thermal conductivity using superlattice-based two-dimensional materials, such as graphene-hBN nanoribbons, opens up opportunities for application in future nanostructured thermoelectric devices.

Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations.

Grain boundaries in graphene are inherent in wafer-scale samples prepared by chemical vapor deposition. They can strongly influence the mechanical properties and electronic and heat transport in graphene. In this work, we employ extensive molecular dynamics simulations to study thermal transport in large suspended polycrystalline graphene samples. Samples of different controlled grain sizes are prepared by a recently developed efficient multiscale approach based on the phase field crystal model. In contrast to previous works, our results show that the scaling of the thermal conductivity with the grain size implies bimodal behavior with two effective Kapitza lengths. The scaling is dominated by the out-of-plane (flexural) phonons with a Kapitza length that is an order of magnitude larger than that of the in-plane phonons. We also show that, to get quantitative agreement with the most recent experiments, quantum corrections need to be applied to both the Kapitza conductance of grain boundaries and the thermal conductivity of pristine graphene, and the corresponding Kapitza lengths must be renormalized accordingly.

Modelling heat conduction in polycrystalline hexagonal boron-nitride films.

We conducted extensive molecular dynamics simulations to investigate the thermal conductivity of polycrystalline hexagonal boron-nitride (h-BN) films. To this aim, we constructed large atomistic models of polycrystalline h-BN sheets with random and uniform grain configuration. By performing equilibrium molecular dynamics (EMD) simulations, we investigated the influence of the average grain size on the thermal conductivity of polycrystalline h-BN films at various temperatures. Using the EMD results, we constructed finite element models of polycrystalline h-BN sheets to probe the thermal conductivity of samples with larger grain sizes. Our multiscale investigations not only provide a general viewpoint regarding the heat conduction in h-BN films but also propose that polycrystalline h-BN sheets present high thermal conductivity comparable to monocrystalline sheets.

Tuning thermal transport in ultrathin silicon membranes by surface nanoscale engineering.

A detailed understanding of the connections of fabrication and processing to structural and thermal properties of low-dimensional nanostructures is essential to design materials and devices for phononics, nanoscale thermal management, and thermoelectric applications. Silicon provides an ideal platform to study the relations between structure and heat transport since its thermal conductivity can be tuned over 2 orders of magnitude by nanostructuring. Combining realistic atomistic modeling and experiments, we unravel the origin of the thermal conductivity reduction in ultrathin suspended silicon membranes, down to a thickness of 4 nm. Heat transport is mostly controlled by surface scattering: rough layers of native oxide at surfaces limit the mean free path of thermal phonons below 100 nm. Removing the oxide layers by chemical processing allows us to tune the thermal conductivity over 1 order of magnitude. Our results guide materials design for future phononic applications, setting the length scale at which nanostructuring affects thermal phonons most effectively.