Publications by Thibault Daniel Pierre Sohier

Infrared-active phonons in one-dimensional materials and their spectroscopic signatures

Nicola Marzari, Thibault Daniel Pierre Sohier, Norma Rivano

Dimensionality provides a clear fingerprint on the dispersion of infrared-active, polar-optical phonons. For these phonons, the local dipoles parametrized by the Born effective charges drive the LO-TO splitting of bulk materials; this splitting actually br ...

Nature Portfolio2023

Gate Control of Spin-Layer-Locking FETs and Application to Monolayer LuIO

Nicola Marzari, Antimo Marrazzo, Thibault Daniel Pierre Sohier, Rong Zhang

A recent 2D spinFET concept proposes to switch electrostatically between two separate sublayers with strong and opposite intrinsic Rashba effects, exploiting the spin-layer-locking mechanism in centrosymmetric materials with local dipole fields. Here, we p ...

AMER CHEMICAL SOC2021

Profiling novel high-conductivity 2D semiconductors

Nicola Marzari, Marco Gibertini, Thibault Daniel Pierre Sohier

When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited conductivities, and study 2D semiconductors doped by field effects. Using state ...

IOP PUBLISHING LTD2021

Enhanced Electron-Phonon Interaction in Multivalley Materials

Helmuth Berger, Nicola Marzari, Evgeniy Ponomarev, Marco Gibertini, Thibault Daniel Pierre Sohier

We report a combined experimental and theoretical investigation that reveals a new mechanism responsible for the enhancement of electron-phonon coupling in doped semiconductors in which multiple inequivalent valleys are simultaneously populated. Using Rama ...

American Physical Society2019

Electric field exfoliation and high-T-C superconductivity in field-effect hole-doped hydrogenated diamond (111)

Thibault Daniel Pierre Sohier

We investigate the possible occurrence of field-effect induced superconductivity in the hydrogenated (111) diamond surface by first-principles calculations. By computing the band alignment between bulk diamond and the hydrogenated surface, we show that the ...

2019

Valley-Engineering Mobilities in Two-Dimensional Materials

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

Two-dimensional materials are emerging as a promising platform for ultrathin channels in field-effect transistors. To this aim, novel high-mobility semiconductors need to be found or engineered. Although extrinsic mechanisms can in general be minimized by ...

AMER CHEMICAL SOC2019

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

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

2018

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

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

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

Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene

Thibault Daniel Pierre Sohier

The ability to perform first-principles calculations of electronic and vibrational properties of two-dimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present here an implementat ...

Amer Physical Soc2017

Two-dimensional Frohlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations

Thibault Daniel Pierre Sohier

We perform ab initio calculations of the coupling between electrons and small-momentum polar-optical phonons in monolayer transition-metal dichalcogenides of the 2H type: MoS2, MoSe2, MoTe2, WS2, and WSe2. The polar-optical coupling with longitudinal optic ...

Amer Physical Soc2016

Phonon-limited resistivity of graphene by first-principles calculations: Electron-phonon interactions, strain-induced gauge field, and Boltzmann equation

Nicola Marzari, Thibault Daniel Pierre Sohier

We use first-principles calculations, at the density-functional-theory (DFT) and GW levels, to study both the electron-phonon interaction for acoustic phonons and the "synthetic" vector potential induced by a strain deformation (responsible for an effectiv ...

American Physical Society2014

Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene

Nicola Marzari, Boris Kozinsky, Thibault Daniel Pierre Sohier

We present a first-principles study of the temperature- and density-dependent intrinsic electrical resistivity of graphene. We use density-functional theory and density-functional perturbation theory together with very accurate Wannier interpolations to co ...

Amer Chemical Soc2014