Concept

Polaron

Publications associées (105)

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

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 ...

AMER PHYSICAL SOC2020

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, Yang Li, Amita Ummadisingu, Paramvir Ahlawat, Brian Irving Carlsen, Farzaneh Jahanbakhshi, Algirdas Ducinskas

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 SOC CHEMISTRY2020

Antiferromagnetic fluctuations and charge carrier localization in ferromagnetic bilayer manganites: electrical resistivity scales exponentially with short-range order controlled by temperature and magnetic field

The compound La2-2xSr1+2xMn2O7,x= 0.30-0.40, consists of bilayers of ferromagnetic metallic MnO(2)sheets that are separated by insulating layers. The materials show colossal magnetoresistance-a reduction in resistivity of up to two orders of magnitude in a ...

2020

Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate

Berend Smit, Seyedmohamad Moosavi, Daniele Ongari

A computationally affordable approach, based on quasi-harmonic lattice dynamics, is presented for the quantum-mechanical calculation of thermoelastic moduli of flexible, stimuli-responsive, organic crystals. The methodology relies on the simultaneous descr ...

2020

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, Xavier François Mettan, Helmuth Berger, Andrea Pisoni, Jacim Jacimovic, Péter Szirmai

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 ...

AMER PHYSICAL SOC2019

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 ...

2019

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

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