A5039950362- Graphene research and applications
- Carbon Nanotubes in Composites
- 2D Materials and Applications
- Thermal properties of materials
- Advanced Memory and Neural Computing
- Diamond and Carbon-based Materials Research
- Scientific Computing and Data Management
- Organic and Molecular Conductors Research
- Quantum and electron transport phenomena
- Force Microscopy Techniques and Applications
- Nanowire Synthesis and Applications
- Catalytic Processes in Materials Science
- Conducting polymers and applications
- Ga2O3 and related materials
- Boron and Carbon Nanomaterials Research
- Stochastic Gradient Optimization Techniques
- Organic Electronics and Photovoltaics
- Mechanical and Optical Resonators
- Machine Learning in Materials Science
- Advanced Data Storage Technologies
- Surface and Thin Film Phenomena
- Ferroelectric and Negative Capacitance Devices
- Advanced Physical and Chemical Molecular Interactions
- Distributed and Parallel Computing Systems
- Fullerene Chemistry and Applications
École Polytechnique Fédérale de Lausanne
2013-2020
University of Naples Federico II
2011
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archival dissemination services raw curated data, together with their provenance graph, 2) modelling virtual machines, 3) tools data analytics, pre-/post-processing, 4) educational materials. Data citable archived persistently, providing comprehensive embodiment the FAIR principles that extends workflows. leverages AiiDA...
Abstract The ever-growing availability of computing power and the sustained development advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by sheer amount calculations data manage. Next-generation exascale supercomputers will harden these challenges, such that automated scalable solutions become crucial. In years, we been developing AiiDA (aiida.net), a robust open-source high-throughput infrastructure...
Experiments on bilayer graphene unveiled a fascinating realization of stacking disorder where triangular domains with well-defined Bernal are delimited by hexagonal network strain solitons. Here we show means numerical simulations that this is consequence structural transformation the moir\'{e} pattern inherent twisted taking place at twist angles $\theta$ below crossover angle $\theta^{\star}=1.2^{\circ}$. The governed interplay between interlayer van der Waals interaction and in-plane...
Atomically precise tailoring of graphene can enable unusual transport pathways and new nanometer-scale functional devices. Here we describe a recipe for the controlled production highly regular "5-5-8" line defects in by means simultaneous electron irradiation Joule heating applied electric current. High-resolution transmission microscopy reveals individual steps growth process. Extending earlier theoretical work suggesting valley-discriminating capabilities 5-5-8 defect, perform...
Atomically thin rhenium disulphide (ReS2) is a member of the transition metal dichalcogenide (TMDC) family materials characterized by weak interlayer coupling and distorted 1T structure. Here, we report on electrical transport study mono- multilayer ReS2 with polymer electrolyte gating. We find that conductivity monolayer completely suppressed at high carrier densities, an unusual feature unique to monolayers, making first example such material. While thicker flakes also exhibit dome...
Grain boundaries in epitaxial graphene on the SiC(000$\bar{1}$) substrate are studied using scanning tunneling microscopy and spectroscopy. All investigated small-angle grain show pronounced out-of-plane buckling induced by strain fields of constituent dislocations. The ensemble observations allows to determine critical misorientation angle transition $\theta_c = 19 \pm~2^\circ$. Periodic structures found among flat large-angle boundaries. In particular, observed $\theta 33\pm2^\circ$ highly...
Nanoelectromechanical systems constitute a class of devices lying at the interface between fundamental research and technological applications. Realizing nanoelectromechanical based on novel materials such as graphene allows studying their mechanical electromechanical characteristics nanoscale addressing questions electron-phonon interaction bandgap engineering. In this work, we realize using single bilayer probe interplay electrical properties. We show that deflection monolayer nanoribbons...
Hydrogen adatoms and other species covalently bound to graphene act as resonant scattering centers affecting the electronic transport properties inducing Anderson localization. We show that attractive interactions between on their diffusion mobility strongly modify spatial distribution, thus fully eliminating isolated increasing population of larger size adatom aggregates. Such correlation is found influence disordered graphene. Our scaling analysis shows such aggregation increases...
We systematically investigate the transmission of charge carriers across grain-boundary defects in polycrystalline graphene by means Landauer-Büttiker formalism within tight-binding approximation. Calculations reveal a strong suppression at low energies upon decreasing density dislocations with smallest Burger's vector ${\mathbf b}=(1,0)$. The observed transport anomaly is explained from point view back-scattering due to localized states topological origin. These are related gauge field...
Spectral and transport properties of the quasi-two-dimensional adiabatic Su-Schrieffer-Heeger model are studied, adjusting parameters in order to rubrene single-crystal field effect transistors with small but finite density injected charge carriers. We show that, increasing temperature $T$, chemical potential moves into tail states corresponding localized states, this is not enough drive system an insulating state. The mobility along different crystallographic directions calculated,...
Spectral and transport properties of small molecule single-crystal organic semiconductors have been theoretically analyzed focusing on oligoacenes, in particular the series from naphthalene to rubrene pentacene, aiming show that inclusion different electron-phonon couplings is paramount importance interpret accurately prototype semiconductors. While case rubrene, coupling between charge carriers low frequency inter-molecular modes sufficient for a satisfactory description spectral...
This thesis is devoted to the computational study of electronic and transport properties monolayer bilayer graphene in presence disorder arising from both topological point defects. Among former, we grain boundaries stacking domain graphene, whereas among latter hydrogen atoms covalently bound on crystal lattice. The spectrum disordered has been studied within a tight-binding framework, which coupled Landauer-Buttiker theory Green?s function techniques order have access coherent charge...
We perform a MonteCarlo simulation in order to study the connection between morphology and transport properties of grain boundaries (GBs) graphene. explore configurational space GBs generate ensembles realistic models disordered interfaces graphene misoriented domains. Among other observables, transmission across has been probed all along simulation, thus making us able establish averaged topological invariant GBs, misorientation angle. extend remarkable result that low angle regime is...