arXiv subjects

Andrea Latgé

Publications and source records attributed to Andrea Latgé.

4 recordsLinked to original sources

arXiv2026

Topology as a Design Variable for Multiproperty Engineering in Synthesized 4-5-6-8 Carbon Nanoribbons

Nonbenzenoid carbon frameworks expand low-dimensional material design via controlled asymmetry. Here, we show the experimentally realized 4-5-6-8 carbon nanoribbon establishes a topology-driven paradigm for multiproperty engineering, not just a graphene variant. Using hybrid DFT, tight-binding, and molecular dynamics in a multiscale framework, we demonstrate the symmetry-broken lattice stabilizes hierarchical bonds within standard energy ranges. This geometry produces a robust semiconducting state (hybrid gap >1 eV) and enables strain as a controllable modulation parameter. A tight-binding Hamiltonian fitted only at equilibrium accurately captures strain-dependent band evolution, proving the essential physics is topology-dominated. Mechanical analysis reveals high stiffness with fracture governed by the largest polygons, showing asymmetry redistributes stress without compromising integrity. Intrinsic phonon scattering suppresses thermal conductance, enabling favorable thermoelectric performance without extrinsic disorder. Optical response confirms non-equivalent ring connectivity reorganizes interband transitions, promoting strong visible absorption and efficient photocarrier generation. These results position topology as a governing parameter coupling elasticity, electronics, thermal transport, and optics, establishing the 4-5-6-8 nanoribbon as a unified platform for predictive design of multifunctional carbon materials.

cond-mat.mes-hall↗

arXiv2025

Semiconducting nanotubes derived from a rectangular graphyne: a DFT study

Proposing new ways to organize carbon in 2D nanomaterials has been a relevant strategy in the search for systems with targeted properties for different applications. One focus is the study of fully sp$^2$ non-graphitic networks, with successfully synthesized examples. Hybrid sp-sp$^2$ systems of the graphyne family are a related approach, and many systems have the honeycomb lattice as a base model. However, other examples have been inspired by other lattices as the recently proposed r$γ$GY sheet, which features a semiconducting behavior with highly localized \emph{quasi}-1D states. Here, we investigate how to tune r$γ$GY properties by folding this sheet into nanotube forms. We elucidate mechanisms that determine their electronic structure by means of density functional theory calculations, as well as we identify the interplay involving chirality, diameter, and the emergence of dispersive/localized frontier states on gap modulation through simple extrapolated methods.

cond-mat.mtrl-sci↗

arXiv2020

Switching valley filtered current directions in multi-terminal graphene systems

Valley filtering processes have been explored in different graphene-based configurations and scenarios to control transport responses. Here we propose graphene multi-terminal set-ups properly designed to obtain valley filtered currents in a broad range of energy, besides the possibility of controlling their directions. We explore graphene systems with extended mechanical fold-like deformations as an opportunity to enhance valley filtered transmission. The mixing between the electronic confinement effects due to a magnetic field and strain results in a selective drive of the current components in the quantum Hall regime. We adopt the mode-matching method within the Green's function formalism, allowing the direct analysis of the strain effect on each valley transmission. We estimate a threshold map of confinement parameters, characterized by the magnetic, deformation, and set-up lengths, to optimize valley filter transport processes and the proper switch of the valley polarized current directions.

cond-mat.mes-hall↗

arXiv2016

The influence of Gaussian strain on sublattice selectivity of impurities in graphene

Among the different strategies used to induce the opening of a band gap in graphene, one common practice is through chemical doping. While a gap may me opened in this way, disorder-induced scattering is an unwanted side-effect that impacts the electron mobility in the conductive regime of the system. However, this undesirable side effect is known to be minimised if dopants interact asymmetrically with the two sublattices of graphene. In this work we propose that mechanical strain can be used to introduce such a sublattice asymmetry in the doping process of graphene. We argue that a localised out-of-plane deformation applied to a graphene sheet can make one of the graphene sublattices more energetically favourable for impurity adsorption than the other and that this can be controlled by varying the strain parameters. Two complementary modelling schemes are used to describe the electronic structure of the flat and deformed graphene sheets: a tight-binding model and density functional theory. Our results indicate a novel way to select the doping process of graphene through strain engineering.

cond-mat.mes-hall↗