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The Green's function method is recognized to be a very powerful tool for modelling quantum transport in nanoscale electronic devices. As atomistic calculations are generally expensive, numerical methods and related algorithms have been developed accordingly to optimize their computation cost. In particular, recursive techniques have been efficiently applied within the Green's function calculation approach. Recently, with the discovery of Moir\'e materials, several attractive superlattices have been explored using these recursive Green's function techniques. However, numerical difficulty issues were reported as most of these superlattices have relatively large supercells, and consequently a huge number of atoms to be considered. In this article, improvements to solve these issues are proposed in order to keep optimizing the recursive Green's function calculations. These improvements make the electronic structure calculations feasible and efficient in modelling large superlattice-based devices. As an illustrative example, twisted bilayer graphene superlattices are computed and presented to demonstrate the efficiency of the method., Comment: 33 pages, 10 figures

Nanomechanical measurements of minimally twisted van der Waals materials remained elusive despite their fundamental importance for device realisation. Here, we use Ultrasonic Force Microscopy (UFM) to locally quantify the variation of out-of-plane Young's modulus in minimally twisted double bilayer graphene (TDBG). We reveal a softening of the Young's modulus by 7\% and 17\% along single and double domain walls, respectively. Our experimental results are confirmed by force-field relaxation models. This study highlights the strong tunability of nanomechanical properties in engineered twisted materials, and paves the way for future applications of designer 2D nanomechanical systems.

Graphene has been widely studied for various applications due to its outstanding electrical and mechanical properties. However, its potential in thermoelectric applications has been limited by a low Seebeck coefficient and high thermal conductivity. Efforts to enhance its thermoelectric properties have involved the usage of carbon-based nanoribbons, strain engineering, and heteroatom co-doping, particularly with Nitrogen and/or Boron atoms. In this work, multiscale simulation approaches combining DFT calculations and semi-empirical models are used to explore the potential improvement of the thermoelectric properties via borazine (B$_3$N$_3$)-ring doping. As bandgap engineering can be obtained with this doping, the thermoelectric properties of graphene are significantly enlarged, albeit at the cost of reduced conductance. The effects observed are not only dependent on the concentration of BN within the graphene lattice but are also notably influenced by the relative rotational alignment of the BN rings. Furthermore, the effect of the distribution and rotational disorder are considered, showing reduced electronic conductance compared to the periodic case highlighting the importance of precise control over the doping parameters of BN-ring. Lastly, the thermal lattice conductance is estimated revealing a substantial reduction of up to 40$\%$ compared to pristine graphene opening up the possibility of enhancing the thermoelectric efficiency of BNC materials. The present theoretical approach highlights how BN-ring doping can refine the thermoelectric properties of 2D graphene, offering a pathway for enhancing its suitability in practical thermoelectric applications.

We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about $100$ atoms in the periodic cell) sample sizes to explore the emergence of mid-gap states and its correlation with structural features. Next, by using a simplified tight-binding electronic model, we analyse the dielectric functions for complex three dimensional models (containing about $10.000$ atoms) embedding varying concentrations of ${\rm sp^{1}, sp^{2}}$ and ${\rm sp^3}$ bonds between B and N atoms. Within the limits of these methodologies, the resulting value of the zero-frequency dielectric constant is shown to be influenced by the population density of such mid-gap states and their localization characteristics. We observe nontrivial correlations between the structure-induced electronic fluctuations and the resulting dielectric constant values. Our findings are however just a first step in the quest of accessing fully accurate dielectric properties of as-grown amorphous BN of relevance for interconnect technologies and beyond., Comment: 27 pages, 10 figures

Flat bands in moir\'e systems are exciting new playgrounds for the generation and study of exotic many-body physics phenomena in low-dimensional materials. Such physics is attributed to the vanishing kinetic energy and strong spatial localization of the flat-band states. Here we use numerical simulations to examine the electronic transport properties of such flat bands in magic-angle twisted bilayer graphene in the presence of disorder. We find that while a conventional downscaling of the mean free path with increasing disorder strength occurs at higher energies, in the flat bands the mean free path can actually increase with increasing disorder strength.This phenomenon is also captured by the disorder-dependent quantum metric, which is directly linked to the ground state localization.This disorder-induced delocalization suggests that weak disorder may have a strong impact on the exotic physics of magic-angle bilayer graphene and other related moir\'e systems., Comment: Main text: 7 pages, 4 figures. Sup .Mat.: 4 pages, 2 figures

Hexagonal boron-nitride (h-BN) provides an ideal substrate for supporting graphene devices to achieve fascinating transport properties, such as Klein tunneling, electron optics and other novel quantum transport phenomena. However, depositing graphene on h-BN creates moir\'e superlattices, whose electronic properties can be significantly manipulated by controlling the lattice alignment between layers. In this work, the effects of these moir\'e structures on the transport properties of graphene are investigated using atomistic simulations. At large misalignment angles (leading to small moir\'e cells), the transport properties (most remarkably, Klein tunneling) of pristine graphene devices are conserved. On the other hand, in the nearly aligned cases, the moir\'e interaction induces stronger effects, significantly affecting electron transport in graphene. In particular, Klein tunneling is significantly degraded. In contrast, strong Fabry-P\'erot interference (accordingly, strong quantum confinement) effects and non-linear I-V characteristics are observed. P-N interface smoothness engineering is also considered, suggesting as a potential way to improve these transport features in graphene/h-BN devices., Comment: 21 pages, 8 figures, Supplementary materials

Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom co-doping (i.e. with boron and/or nitrogen) is an appealing strategy to tune both its structural and electronic properties, possibly inducing a band gap in graphene. However, presently synthesized BN-doped carbon-based materials are randomly doped, leading to their electronic properties not being reproducible. Using first-principles techniques, the present study investigates the periodic doping of graphene with borazine-like rings in order to search for an entirely new class of BCN hybrid 2D materials exhibiting high stabilities and optimized band gaps for opto-electronic applications. Ab initio calculations show that BN-ring doped graphene displays cohesive energies comparable with benchmark ideal periodic BCN systems (such as BC$_3$, C$_3$N$_4$, BC$_2$N) with a decreasing linear trend toward high concentrations of BN-rings. Band gaps of BN-ring doped graphene systems are calculated using many-body perturbation techniques and are found to be sensitive to the doping pattern and to be considerably larger for high concentrations of BN rings exhibiting the same orientation. These predictions suggest that BN-ring doped graphene materials could be interesting candidates for the next generation of optoelectronic devices and open new opportunities for their synthesis using chemical bottom-up approaches.

In the context of graphene-based composite applications, a complete understanding of charge conduction in multilayer reduced graphene oxides (rGO) is highly desirable. However, these rGO compounds are characterized by multiple and different sources of disorder depending on the chemical method used for their synthesis. Most importantly the precise role of interlayer interaction in promoting or jeopardizing electronic flow remains unclear. Here, thanks to the development of a multiscale computational approach combining first-principles calculations with large scale transport simulations, the transport scaling laws in multilayer rGO are unraveled, explaining why diffusion worsens with increasing film thickness. In contrast, contacted films are found to exhibit an opposite trend when the mean free path becomes shorter than the channel length, since conduction becomes predominantly driven by interlayer hopping. These predictions are favourably compared with experimental data and open a road towards the optimization of graphene-based composites with improved electrical conduction., Comment: 19 pages main text, 18 pages Supporting Information

When confined in circular cavities, graphene relativistic charge carriers occupy whispering gallery modes (WGM) in analogy to classical acoustic and optical fields. The rich geometrical patterns of the WGM decorating the local density of states offer promising perspectives to devise new disruptive quantum devices. However, exploiting these highly sensitive resonances requires the transduction of the WGMs to the outside world through source and drain electrodes, a yet unreported configuration. Here we create a circular p-n island in a graphene device using a polarized scanning gate microscope tip, and probe the resulting WGMs signatures in in-plane electronic transport through the p-n island. Combining tight-binding simulations and exact solution of the Dirac equation, we assign the measured device conductance features to WGMs, and demonstrate mode selectivity by displacing the p-n island with respect to a constriction. This work therefore constitutes a proof of concept for graphene whisperitronics devices.

The importance of phonons in the strong correlation phenomena observed in twisted bilayer graphene (TBG) at the so-called magic-angle is under debate. Here we apply gate-dependent micro-Raman spectroscopy to monitor the G band linewidth in TBG devices of twist angles $\theta=0^{\circ}$, $\sim 1.1^{\circ}$ (magic-angle) and $\sim 7^{\circ}$ (large angle). The results show a broad and p/n-asymmetric doping behavior at the magic-angle, in clear contrast to the behavior observed in twist angles above and below. Atomistic modeling reproduces the experimental observations, revealing how the unique electronic structure of magic-angle TBGs influences the electron-phonon coupling and, consequently, the G band linewidth. Our findings indicate a connection between electron-phonon coupling and experimental observations of strongly correlated phenomena in magic-angle TBG., Comment: 5 pages, 3 figures, submitted

A low twist angle between the two stacked crystal networks in bilayer graphene enables self-organized lattice reconstruction with the formation of a periodic domain. This superlattice modulates the vibrational and electronic structures, imposing new rules for electron-phonon coupling and the eventual observation of strong correlation and superconductivity. Direct optical images of the crystal superlattice in reconstructed twisted bilayer graphene are reported here, generated by the inelastic scattering of light in a nano-Raman spectroscope. The observation of the crystallographic structure with visible light is made possible due to lattice dynamics localization, the images resembling spectral variations caused by the presence of strain solitons and topological points. The results are rationalized by a nearly-free-phonon model and electronic calculations that highlight the relevance of solitons and topological points, particularly pronounced for structures with small twist angles. We anticipate our discovery to play a role in understanding Jahn-Teller effects and electronic Cooper pairing, among many other important phonon-related effects, and it may be useful for characterizing devices in the most prominent platform for the field of twistronics., Comment: 9 pages, 8 figures

With the advent of high mobility encapsulated graphene devices, new electronic components ruled by Dirac fermions optics have been envisioned and realized. The main building blocks of electron-optics devices are gate-defined p-n junctions, which guide, transmit and refract graphene charge carriers, just like prisms and lenses in optics. The reflection and transmission are governed by the p-n junction smoothness, a parameter difficult to tune in conventional devices. Here we create p-n junctions in graphene, using the polarized tip of a scanning gate microscope, yielding Fabry-P\'erot interference fringes in the device resistance. We control the p-n junctions smoothness using the tip-to-graphene distance, and show increased interference contrast using smoother potential barriers. Extensive tight-binding simulation reveal that smooth potential barriers induce a pronounced quasi-confinement of Dirac fermions below the tip, yielding enhanced interference contrast. On the opposite, sharp barriers are excellent Dirac fermions transmitters and lead to poorly contrasted interferences. Our work emphasizes the importance of junction smoothness for relativistic electron optics devices engineering.

Aharonov-Bohm (AB) interferences in the quantum Hall regime can be achieved, provided that electrons are able to transmit between two edge channels in nanostructures. Pioneering approaches include quantum point contacts in 2DEG systems, bipolar graphene p-n junctions, and magnetic field heterostructures. In this work, defect scattering is proposed as an alternative mechanism to achieve AB interferences in polycrystalline graphene. Indeed, due to such scattering, the extended defects across the sample can act as tunneling paths connecting quantum Hall edge channels. Consequently, strong AB oscillations in the conductance are predicted in polycrystalline graphene systems with two parallel grain boundaries. In addition, this general approach is demonstrated to be applicable to nano-systems containing two graphene barriers with functional impurities and perspectively, can also be extended to similar systems of 2D materials beyond graphene., Comment: 8 pages, 5 figures, Supplementary Information, submitted

Proof-of-Work blockchain, despite its numerous benefits, is still not an entirely secure technology due to the existence of Selfish Mining (SM) strategies that can disrupt the system and its mining economy. While the effect of SM has been studied mostly in a two-miners scenario, it has not been investigated in a more practical context where there are multiple malicious miners individually performing SM. To fill this gap, we carry out an empirical study that separately accounts for different numbers of SM miners (who always perform SM) and strategic miners (who choose either SM or Nakamoto's mining protocol depending on which maximises their individual mining reward). Our result shows that SM is generally more effective as the number of SM miners increases, however its effectiveness does not vary in the presence of a large number of strategic miners. Under specific mining power distributions, we also demonstrate that multiple miners can perform SM and simultaneously gain higher mining rewards than they should. Surprisingly, we also show that the more strategic miners there are, the more robust the systems become. Since blockchain miners should naturally be seen as self-interested strategic miners, our findings encourage blockchain system developers and engineers to attract as many miners as possible to prevent SM and similar behaviour., Comment: Accepted in PRIMA2019

Aharonov-Bohm interferences in the quantum Hall regime are observed when electrons are transmitted between two edge channels. Such a phenomenon has been realized in 2D systems such as quantum point contacts, anti-dots and p-n junctions. Based on a theoretical investigation of the magnetotransport in stepped graphene, a new kind of Aharonov-Bohm interferometers is proposed herewith. Indeed, when a strong magnetic field is applied in a proper direction, oppositely propagating edge states can be achieved in both terrace and facet zones of the step, leading to the interedge scatterings and hence strong Aharonov-Bohm oscillations in the conductance in the quantum Hall regime. Taking place in the unipolar regime, this interference is also predicted in stepped systems of other 2D layered materials., Comment: 6 pages + 6 figures and a supplemental material, revised and resubmitted

Graphene charge carriers behave as relativistic massless fermions, thereby exhibiting a variety of counter-intuitive behaviors. In particular, at p-n junctions, they behave as photons encountering a negative index media, therefore experiencing a peculiar refraction known as Veselago lensing. However, the way Dirac fermions flow through a Veselago lens remains largely unexplored experimentally. Here, a novel approach to create a movable and tunable circular p-n junction in graphene is proposed, using the polarized tip of a scanning gate microscope. Scanning the tip in the vicinity of a graphene constriction while recording the device conductance yields images related to the electron flow through a circular Veselago lens, revealing a high current density in the lens core, as well as two low current density zones along transport axis. Tight-binding simulations reveal the crucial role of the p-n junction smoothness on these phenomena. The present research adds new dimensions in the control and understanding of Dirac fermions optical elements, a prerequisite to engineer relativistic electron optics devices., Comment: Accepted for publication in Physical Review B, Rapid Communications

We consider a general class of combinatorial optimization problems including among others allocation, multiple knapsack, matching or travelling salesman problems. The standard version of those problems is the maximum weight optimization problem where a sum of values is optimized. However, the sum is not a good aggregation function when the fairness of the distribution of those values (corresponding for example to different agents' utilities or criteria) is important. In this paper, using the generalized Gini index (GGI), a well-known inequality measure, instead of the sum to model fairness, we formulate a new general problem, that we call fair combinatorial optimization. Although GGI is a non-linear aggregating function, a $0,1$-linear program (IP) can be formulated for finding a GGI-optimal solution by exploiting a linearization of GGI proposed by Ogryczak and Sliwinski. However, the time spent by commercial solvers (e.g., CPLEX, Gurobi...) for solving (IP) increases very quickly with instances' size and can reach hours even for relatively small-sized ones. As a faster alternative, we propose a heuristic for solving (IP) based on a primal-dual approach using Lagrangian decomposition. %We experimentally evaluate our methods against the exact solution of (IP) by CPLEX on several fair optimization problems related to matching to demonstrate the efficiency of our proposition. We demonstrate the efficiency of our method by evaluating it against the exact solution of (IP) by CPLEX on several fair optimization problems related to matching. The numerical results show that our method outputs in a very short time efficient solutions giving lower bounds that CPLEX may take several orders of magnitude longer to obtain. Moreover, for instances for which we know the optimal value, these solutions are quasi-optimal with optimality gap less than 0.3%., Comment: accepted at COCOA 2017