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Publications associées (31)

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

Ultra-broadband time-resolved THz spectroscopy of perovskites and nanomaterials

Andrés Burgos Caminal

The fundamental study of charge carrier dynamics has been shown to be of great interest for optoelectronics, paving the way forward for future developments. Often, some of the key processes that determine the photophysics of a material occur on very short ...

EPFL2020

Unravelling the structural complexity and photophysical properties of adamantyl-based layered hybrid perovskites

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Wolfgang Richard Tress, Jovana Milic, Marko Mladenovic, Ulf Anders Hagfeldt, Mohammad Ibrahim Dar, Amita Ummadisingu, Paramvir Ahlawat, Yang Li, Brian Irving Carlsen, Farzaneh Jahanbakhshi, Algirdas Ducinskas, Yang Li

Layered hybrid perovskites comprising adamantyl spacer (A) cations based on the A(2)FA(n-1)Pb(n)I(3n+1)(n= 1-3, FA = formamidinium) compositions have recently been shown to act as promising materials for photovoltaic applications. While the corresponding p ...

Royal Society of Chemistry2020

Electron and Hole Polarons at the BiVO4-Water Interface

Alfredo Pasquarello, Julia Anna Wiktor

We determine the transition levels of electron and hole polarons at the BiVO4-water interface through thermodynamic integration within a hybrid functional scheme, thereby accounting for the liquid nature of the water component. The electron polaron is foun ...

2019

Tailoring thermal conduction in anatase TiO2

László Forró, Luca Rossi, Endre Horvath, Helmuth Berger, Andrea Pisoni, Jacim Jacimovic, Péter Szirmai, Xavier François Mettan

Thermal conductivity (κ) plays an essential role in functional devices. It is advantageous to design materials where one can tune κ in a wide range according to its function: single-crystals and nanowires of anatase polymorph of titanium dioxide, broadly u ...

Springer2019

Enhanced Electron-Phonon Interaction in Multivalley Materials

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

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

Influence of free charge carrier density on the magnetic behavior of (Zn,Co)O thin film studied by Field Effect modulation of magnetotransport

Harald Brune, Stefano Rusponi, Anne Lehnert

The origin of (ferro)magnetic ordering in transition metal doped ZnO is a still open question. For applications it is fundamental to establish if it arises from magnetically ordered impurity clusters embedded into the semiconducting matrix or if it origina ...

Nature Research2019

Excitonic effects in two-dimensional TiSe2 from hybrid density functional theory

Oleg Yazyev, Diego José Pasquier

Transition metal dichalcogenides (TMDs), whether in bulk or in monolayer form, exhibit a rich variety of charge-density-wave (CDW) phases and stronger periodic lattice distortions. While the actual role of nesting has been under debate, it is well understo ...

AMER PHYSICAL SOC2018

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

Charge-carrier Dynamics in Metal Oxides and Hybrid Lead Perovskites investigated by Time-Resolved UV and X-ray Spectroscopy

Thomas Charles Henry Rossi

In modern ultrafast optoelectronic technologies based on wide band gap insulators, the non-equilibrium dynamics of photogenerated charges plays a major role. Unravelling the mechanisms of interaction between these charge carriers and their environment is c ...

EPFL2018

Photophysics behind highly luminescent two-dimensional hybrid perovskite (CH3(CH2)2NH3)2(CH3NH3)2Pb3Br10 thin films

Anna Fontcuberta i Morral, Luca Francaviglia, Pablo Romero Gómez

Two-dimensional (2D) Ruddlesden–Popper perovskites have emerged as a new class of hybrid materials with high photoluminescence and improved stability compared to their three-dimensional (3D) counterparts. Studies of the photophysics of these new 2D perovsk ...

Royal Society of Chemistry2018

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