Publications

Scanning probe microscopy and ab initio calculations reveal modifications on the electronic and structural properties of graphene/h-BN heterostructures induced by compression. Using AFM and EFM techniques, with charge injection being made in the heterostructures at different pressures, the charge injection efficiency monotonically decreases with increasing pressure for monolayer-graphene (MLG)+BN heterostructures, indicative of a conductor-insulator electronic transition. Bilayer-graphene (BLG)+BN and trilayer-graphene (TLG)+BN heterostructures show a non-monotonic behavior of charge injection versus pressure, indicative of competing electronic structure modifications. First-principle calculations of these systems indicate a pressure-induced van der Waals-to-covalent interlayer transition, where such interlayer covalent binding, in the presence of water molecules, results in a disordered insulating structure for the MLG + BN case, while it leads to an ordered conducting structure for both BLG + BN and TLG + BN heterostructures. These opposing effects may have a strong influence on graphene/h-BN-based electronic devices and their physics under pressurized environments.

Within the effective field theory approach to cosmic acceleration, the background expansion can be specified separately from the gravitational modifications. We explore the impact of modified gravity in a background different from a cosmological constant plus cold dark matter (ΛCDM) on the stability and cosmological observables, including covariance between gravity and expansion parameters. In No Slip Gravity the more general background allows more gravitational freedom, including both positive and negative Planck mass running. We examine the effects on cosmic structure growth, as well as showing that a viable positive integrated Sachs-Wolfe effect crosscorrelation easily arises from this modified gravity theory. Using current data we constrain parameters with a Monte Carlo analysis, finding a bound on the running |αM,max|≲ 0.03 (95% CL) for the adopted form at all cosmic times. We provide the modified hi_class code publicly on GitHub, now enabling computation and inclusion of the redshift space distortion observable fσ8 as well as the No Slip Gravity modifications.

Social insects utilise a complex spatial orientation system mediated by chemical signals. This study investigated how the foraging behaviour of ants (Dorymyrmex thoracicus) varies depending on the quantity of an available resource using a field experiment. Further, we demonstrated computationally that ant displacement is compatible with a model based on pheromone deposition. Our experiment tested how the resource size (large or small) and availability (one or two simultaneous patches) of resources offered influence the number of recruited ants (traffic flow) and the speed of traffic flow both moving towards a resource and returning to the colony. The results showed that the returning flow was higher than the going flow independent of resource. The traffic flow towards a single resource was higher than the flow for either of two simultaneous resources patches offered; thus, multiple resources sources split the flow, regardless of the fact that resource size did not affect foraging choices. Our results indicated that the ants used an orientation mechanism that can be reproduced by a theoretical computer model. With our model, we showed that initially, the displacement of ants followed no clearly detectable pattern. However, with increasing levels of ant recruitment and consequent pheromone deposition on the most used trails, returning displacement revealed the formation of shorter and more organised trails. The model revealed key transition between periods of order and disorder that continued until the flow of information reached an organised state (Shannon entropy). This study highlights an exceptional mechanism of foraging optimisation in eusocial insects.

We propose that gravitational interactions of cosmic neutrinos with the statistically homogeneous and isotropic fluctuations of space-time lead to decoherence. This working hypothesis, which we describe by means of a Lindblad operator, is applied to the system of two- and three-flavour neutrinos undergoing vacuum oscillations and the consequences are investigated. As a result of this decoherence we find that the neutrino entropy would increase as a function of initial spectral distortions, mixing angles and charge-parity (CP)-violation phase. Subsequently we discuss the chances to discover such an increase observationally (in principle). We also present the expected flavour composition of the cosmic neutrino background after decoherence is completed. The physics of two- or three-flavour oscillation of cosmological neutrinos resembles in many aspects two- or three-level systems in atomic clocks, which were recently proposed by Weinberg for the study of decoherence phenomena.

Research in hybrid electronics has included advances in materials, devices and architectures. However, in practice, controversy still exists on some details which limit hybrid materials to high-performance applications, such as processing–structure–design–property relations. This paper describes a practical approach to enhancing the sensing performance of a prototype ammonia gas sensor based on electrical conductivity changes, percolation theory and current limitation to a semiconducting polymer-metal oxide medium. This device is based on fully-gravure printed polyaniline/indium - tin oxide nanocomposites, Pani100−xITOx [0 ≤ x≤ 100% (wt/wt)], layers on a freestanding high-density polyethylene substrate. We find that the electrical current of the device decreases and tends to saturate as the gas concentration increases, and the value of this electrical current limit (IL) depends on x: the higher the value of x, the smaller the IL, when the current that flows through the electronic device was dominated by the ITO-nanoparticle filled PAni, which increase the concentration of hopping carriers and contribute to the desired electrical response of a heterogeneous gas sensor. In this regime, we find a good linear relationship between x and ammonia concentration. These findings suggest new directions for future research on the development and investigation of organic-inorganic devices in which the electrical current variation is desired for enhanced sensitivity and stability of hybrid sensors.

We report on an experimental investigation of serpentine, an abundant phyllosilicate, as an alternative source of two-dimensional (2D) nanomaterials. We show, through scanning probe microscopy (SPM) measurements, that natural serpentine mineral can be mechanically exfoliated down to few-layer flakes, where monolayers can be easily resolved. The parent serpentine bulk material was initially characterized via conventional techniques like XRD, XPS, FTIR and Raman spectroscopies and the results show that it is predominantly constituted by the antigorite mineral. From ab initio calculations using DFT, we also determine the geometry and electronic structure of antigorite, the observed structural form of serpentine. Additionally, we further characterized electrical and mechanical properties of the obtained 2D material flakes using SPM and broadband synchrotron infrared nanospectroscopy. Wavelength tuning of the serpentine vibrational resonances, assigned to in- and out-of-plane molecular vibrations, are observed and compared with the FTIR characterization of the parent bulk material. They show that there is no degradation of serpentine`s structural properties during its mechanical exfoliation down to nanometer-thin sheets. Therefore, our results introduce the serpentine mineral as an attractive low-cost candidate in 2D materials applications.

We summarize the effective field theory of dark energy construction to explore observable predictions of linear Horndeski theories. We review the diagnostic of these theories on the correlation of the large-scale structure phenomenological functions: the effective Newton constant, the light deflection parameter, and the growth function of matter perturbations. We take this opportunity to discuss the evolution of the bounds the propagation speed of gravitational waves has undergone and use the most restrictive one to update the diagnostic.

Luminescent boron(III) complexes have recently been employed as emitters in organic light-emitting diodes (OLEDs) with reasonable success. They are easy to prepare and sufficiently stable to be used in such devices, being of great interest as a simple molecular emissive layer. Although emitters for this class with all colors have already been reported, highly efficient and stable blue emitters for applications in solution processed devices still pose a challenge. Here, we report the design, synthesis, and characterization of new boron complexes based on the 2-(benzothiazol-2-yl)phenol ligand (HBT), with different donor and acceptor groups responsible for modulating the emission properties, from blue to red. The molecular design was assisted by calculations using our newly developed formalism, where we demonstrate that the absorption and fluorescence spectra can be successfully predicted, which is a powerful technique to evaluate molecular photophysical properties prior to synthesis. In addition, density functional theory (DFT) enables us to understand the molecular and electronic structure of the molecules in greater detail. The molecules studied here presented fluorescence efficiencies as high as Φ = 0.88 and all solution processed OLEDs were prepared and characterized under an ambient atmosphere, after dispersion in the emitting layer. Surprisingly, even considering these rather simple experimental conditions, the blue emitters displayed superior properties compared to those in the present literature, in particular with respect to the stability of the current efficiency.

Extensions of Einstein’s General Relativity (GR) can formally be given a GR structure in which additional geometric degrees of freedom are mapped on an effective energy-momentum tensor. The corresponding effective cosmic medium can then be modeled as an imperfect fluid within GR. The imperfect fluid structure allows us to include, on a phenomenological basis, anisotropic stresses and energy fluxes which are considered as potential signatures for deviations from the cosmological standard Λ -cold-dark-matter ( Λ CDM) model. As an example, we consider the dynamics of a scalar-tensor extension of the standard model, the e Φ Λ CDM model. We constrain the magnitudes of anisotropic pressure and energy flux with the help of redshift-space distortion (RSD) data for the matter growth function f σ 8 .

We employed PBE and BLYP semi-local functionals and the van der Waals density functional of Dion et al. (2004) (vdW-DF) to investigate structural properties of liquid acetonitrile and methanol. Among those functionals the vdW-DF is the only one that correctly predicts energy minima in inter-molecular interactions between acetonitrile molecules. We found that van der Waals interactions have a negligible effect on H-bonds in methanol chains. However, it significantly increases chain packing resulting in a more dense liquid in comparison to the other two functionals. The overall trend is that the vdW-DF tends to overestimate density and bulk modulus, meanwhile the semi-local functionals tend to underestimate density. Thus, van der Waals interactions play an important role in the properties of liquids in which much stronger dipole-dipole interactions are present.

Calcium phosphates are suggested as a CO2 adsorbent via pressure swing adsorption. Amorphous calcium phosphate (ACP) and biphasic calcium phosphate (BCP) (composed of hydroxyapatite and beta-tricalcium phosphate) were investigated for the capture/immobilization of the gas. A fluidized bed was set up to assess the levels of CO2 adsorption by ACP and BCP. A gaseous mixture was synthesized, mimicking the conditions for possible industrial use. The results show a significant reduction in CO2 concentrations. Using DFT calculations, we show that CO2 adsorption increases the stability by reducing the surface energy. The energies involved and preferential adsorption sites were also theoretically predicted.

Phenazine derivative molecules were studied using steady state and time resolved fluorescence techniques and demonstrated to lead to strong formation of aggregated species, identified as dimers by time dependent density functional theory calculations. Blended films in a matrix of Zeonex®, produced at different concentrations, showed different contributions of dimer and monomer emissions in a prompt time frame, e.g. less than 50 ns. In contrast, the phosphorescence (e.g. emission from the triplet state) shows no significant effect on dimer formation, although strong dependence of the phosphorescence intensity on concentration is observed, leading to phosphorescence being quenched at higher concentration.

Ripples or corrugations are common phenomena observed in unpaved roads in less developed countries or regions. They cause several damages in vehicles leading to increased maintenance and product costs. In this paper, we present a computational study about the so-called washboard roads. Also, we study grain segregation on unpaved roads. Our simulations have been performed by the Discrete Element Method (DEM). In our model, the grains are regarded as soft disks. The grains are subjected to a gravitational field and both translational and rotational movements are allowed. The results show that wheels’ of different sizes, weights and moving with different velocities can change corrugations amplitude and wavelength. Our results also show that some wavelength values are related to specific wheels’ speed intervals. Segregation has been studied in roads formed by three distinct grain diameters distribution. We observed that the phenomenon is more evident for higher grain size dispersion.