Publications by Feliciano Giustino

Ultrafast photo-induced phonon hardening due to Pauli blocking in MAPbI(3) single-crystal and polycrystalline perovskites

Metal-halide perovskite semiconductors have attracted intense interest over the past decade, particularly for applications in photovoltaics. Low-energy optical phonons combined with significant crystal anharmonicity play an important role in charge-carrier ...

IOP PUBLISHING LTD2021

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Samuel Poncé, Feliciano Giustino

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...

IOP PUBLISHING LTD2020

Structural, electronic, elastic, power, and transport properties of beta-Ga2O3 from first principles

Samuel Poncé, Feliciano Giustino

We investigate the structural, electronic, vibrational, power, and transport properties of the beta allotrope of Ga2O3 from first principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering, in agreement with exper ...

2020

Theory and Computation of Hall Scattering Factor in Graphene

Samuel Poncé, Feliciano Giustino

The Hall scattering factor, r, is a key quantity for establishing carrier concentration and drift mobility from Hall measurements; in experiments, it is usually assumed to be 1. In this paper, we use a combination of analytical and ab initio modeling to de ...

AMER CHEMICAL SOC2020

Superconducting properties of MoTe2 from ab initio anisotropic Migdal-Eliashberg theory

Samuel Poncé, Feliciano Giustino

Molybdenum ditelluride (MoTe2) is attracting considerable interest since it is the archetypal type-II Weyl semimetal and a candidate for topological superconductivity. We investigate the superconducting phase diagram of two MoTe2 polymorphs using the ab in ...

AMER PHYSICAL SOC2020

Atomic Structure of Water Monolayer on Anatase TiO2(101) Surface

Klaus Kern, Christian Alexander Stephan Dette, Feliciano Giustino

2018

Atomic-Scale Observation of Multiconformational Binding and Energy Level Alignment of Ruthenium-Based Photosensitizers on TiO2 Anatase

Klaus Kern, Christian Alexander Stephan Dette, Stephan Rauschenbach, Sebastian Stepanow, Feliciano Giustino, Gordon Rinke, Christopher Seiji Kley

Dye-sensitized solar cells constitute a promising approach to sustainable and low-cost solar energy conversion. Their overall efficiency crucially depends on the effective coupling of the photosensitizers to the photoelectrode and the details of the dye's ...

Amer Chemical Soc2014

TiO2 Anatase with a Bandgap in the Visible Region

Klaus Kern, Christian Alexander Stephan Dette, Feliciano Giustino, Christopher Seiji Kley

TiO2 anatase plays a central role in energy and environmental research. A major bottleneck toward developing artificial photosynthesis with TiO2 is that it only absorbs ultraviolet light, owing to its large bandgap of 3.2 eV. If one could reduce the bandga ...

Amer Chemical Soc2014

Atomistic model of the 4H(0001)SiC-SiO2 interface: structural and electronic properties

Alfredo Pasquarello, Fabien Devynck, Feliciano Giustino

Through the sequential use of classical molecular dynamics and first-principles relaxation methods, we generate an abrupt model interface for the 4H(0001)SiC-SiO2 interface showing regular structural parameters without any coordination defect. The valence ...

2007

Infrared properties of the Si-SiO2 interface from first principles

Feliciano Giustino

We study the infrared properties of the Si-SiO2 interface within a first-principles approach. In order to provide an atomic-scale description of the dielectric permittivity (both high-frequency and static) and of the infrared absorption at the interface, w ...

EPFL2005