Marco Gibertini

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Related publications (32)

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Nicola Marzari, Giovanni Pizzi, Marco Gibertini, Nicolas Frank Mounet, Antimo Marrazzo, Davide Campi, Ivano Eligio Castelli, Thibault Daniel Pierre Sohier, Andrea Cepellotti, Andrius Merkys

2018

Mobility of two-dimensional materials from first principles in an accurate and automated framework

Nicola Marzari, Marco Gibertini, Davide Campi, Thibault Daniel Pierre Sohier

We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary conditions in the thi ...

AMER PHYSICAL SOC2018

Breakdown of Optical Phonons' Splitting in Two-Dimensional Materials

Nicola Marzari, Marco Gibertini, Thibault Daniel Pierre Sohier

We investigate the long-wavelength dispersion of longitudinal and transverse optical phonon modes in pillar two-diinensional materials, mriltilayers, and their heterostructures. Using analytical models and density-functional perturbation theory in a two-di ...

Amer Chemical Soc2017

Strain-induced polar discontinuities in two-dimensional materials from combined first-principles and Schrodinger-Poisson simulations

Giovanni Pizzi, Marco Gibertini, Augustin Bussy

The local application of mechanical stress in piezoelectric materials gives rise to boundaries across which the electric polarization changes. Polarization charges appear along such polar discontinuities and the ensuing electric fields drive a charge recon ...

Amer Physical Soc2017

Performance of arsenene and antimonene double-gate MOSFETs from first principles

Nicola Marzari, Giovanni Pizzi, Marco Gibertini

In the race towards high-performance ultra-scaled devices, two-dimensional materials offer an alternative paradigm thanks to their atomic thickness suppressing short-channel effects. It is thus urgent to study the most promising candidates in realistic con ...

Nature Publishing Group2016

Methods for engineering polar discontinuities in non-centrosymmetric honeycomb lattices and devices including a two-dimensional insulating material and a polar discontinuity of electric polarization

Nicola Marzari, Giovanni Pizzi, Marco Gibertini

The present invention relates to a device comprising a two-dimensional component, the two-dimensional component including at least one two-dimensional insulating material and including a polar discontinuity of the electric polarization. The present inventi ...

2016

Large-Area Epitaxial Monolayer MoS2

Nicola Marzari, Anna Fontcuberta i Morral, Aleksandra Radenovic, Philippe Gillet, Andras Kis, Dumitru Dumcenco, Marco Gibertini, Yen-Cheng Kung, Oriol López Sánchez, Daria Krasnozhon

Two-dimensional semiconductors such as MoS2 are an emerging material family with wide-ranging potential applications in electronics, optoelectronics, and energy harvesting. Large-area growth methods are needed to open the way to applications. Control over ...

Amer Chemical Soc2015

Emergence of One-Dimensional Wires of Free Carriers in Transition-Metal-Dichalcogenide Nanostructures

Nicola Marzari, Marco Gibertini

We highlight the emergence of metallic states in two-dimensional transition-metal-dichalcogenide nanostructures nanoribbons, islands, and inversion domain boundaries as a widespread and universal phenomenon driven by the polar discontinuities occurring at ...

Amer Chemical Soc2015

Band-Like Electron Transport with Record-High Mobility in the TCNQ Family

Nicola Marzari, Marco Gibertini

The occurrence of extremely pronounced band-like transport with very high electron mobility in fluorinated tetracyanoquinodimethane (F2-TCNQ) single-crystal field-effect transistors is discovered. This finding identifies the Fx-TCNQ f ...

Wiley-V C H Verlag Gmbh2015

Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides

Nicola Marzari, Marco Gibertini

We present an ab initio study of the spin-resolved optical conductivity of two-dimensional (2D) group-VIB transition-metal dichalcogenides (TMDs). We carry out fully relativistic density-functional-theory calculations combined with maximally localized Wann ...

Amer Physical Soc2014

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