Publications related to Polaron

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

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 ...

2018

Implications of the DFT plus U method on polaron properties in energy materials

Amina Matt

To model polaronic behavior in strongly correlated transition-metal oxideswith ab initio methods, one typically requires a level of theory beyond that of local density or general gradient density functional theory (DFT) approximations to account for the st ...

Amer Physical Soc2017

Localized holes and delocalized electrons in photoexcited inorganic perovskites: Watching each atomic actor by picosecond X-ray absorption spectroscopy

Majed Chergui, Gloria Capano, Thomas Charles Henry Rossi, Andre Al Haddad, Dominik Kinschel, Lars-Hendrik Mewes, Jakob Grilj, Fabio Giacomo Santomauro, James Michael Budarz

We report on an element-selective study of the fate of charge carriers in photoexcited inorganic CsPbBr3 and CsPb(ClBr)(3) perovskite nanocrystals in toluene solutions using time-resolved X-ray absorption spectroscopy with 80 ps time resolution. Probing th ...

Amer Inst Physics2017

Time-resolved Element-selective Probing of Charge Carriers in Solar Materials

Majed Chergui, Thomas Charles Henry Rossi, Mercedes Hannelore Rittmann-Frank, Jochen Rittmann, Dominik Kinschel, Fabio Giacomo Santomauro, James Michael Budarz

We review our recent results on the implementation of picosecond (ps) X-ray absorption spectroscopy to probe the electronic and geometric structure of centres formed by photoexcitation of solar materials such as TiO2 polymorphs and inorganic Cs-based perov ...

Swiss Chemical Soc2017

Time-resolved Element-selective Probing of Charge Carriers in Solar Materials

Majed Chergui, Thomas Charles Henry Rossi, Mercedes Hannelore Rittmann-Frank, Jochen Rittmann, Dominik Kinschel, Fabio Giacomo Santomauro, James Michael Budarz

We review our recent results on the implementation of picosecond (ps) X-ray absorption spectroscopy to probe the electronic and geometric structure of centres formed by photoexcitation of solar materials such as TiO2 polymorphs and inorganic Cs-based perov ...

2017

Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole Transport Properties

Jérôme Waser, Kevin Sivula, Felipe Andres Saenz Padilla, Xavier Adrian Jeanbourquin, Ganna Gryn'ova, Yifan Li

Thienoacenes and furoacenes are among the most frequent molecular units found in organic materials. The efficient synthesis of morphologically different heteroacenes and the rapid determination of their solid-state and electronic properties are still chall ...

2017

The fate of charge carriers in solar materials investigated by time resolved X-ray and optical spectroscopy

Fabio Giacomo Santomauro

This thesis investigates the photoinduced charge carrier dynamics of TiO2 nanoparticles and CsPbX3 (X = Cl, Br) nanocrystals, by means of ultrafast x-ray absorption spectroscopy (XAS) and transient absorption spectroscopy (TAS). TiO2 is among the most prom ...

EPFL2017

Disentangling bulk and surface Rashba effects in ferroelectric alpha-GeTe

Jan Hugo Dil, Stefan Peter Muff

Macroscopic ferroelectric order in alpha-GeTe with its noncentrosymmetric lattice structure leads to a giant Rashba spin splitting in the bulk bands due to strong spin-orbit interaction. Direct measurements of the bulk band structure using soft x-ray angle ...

Amer Physical Soc2016

Electron-Phonon Coupling in the Bulk of Anatase

Marco Grioni, Arnaud Magrez, Helmuth Berger, Philippe Bugnon, Simon Karl Moser, Sara Fatale

We investigate the polaronic ground state of anatase TiO2 by bulk-sensitive resonant inelastic x-ray spectroscopy (RIXS) at the Ti L3 edge. We find that the formation of the polaron cloud involves a single 95 meV phonon along the c axis, in addition to the ...

American Physical Society2015

Polaron

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

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

Implications of the DFT plus U method on polaron properties in energy materials

Localized holes and delocalized electrons in photoexcited inorganic perovskites: Watching each atomic actor by picosecond X-ray absorption spectroscopy

Time-resolved Element-selective Probing of Charge Carriers in Solar Materials

Time-resolved Element-selective Probing of Charge Carriers in Solar Materials

Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole Transport Properties

The fate of charge carriers in solar materials investigated by time resolved X-ray and optical spectroscopy

Disentangling bulk and surface Rashba effects in ferroelectric alpha-GeTe

Electron-Phonon Coupling in the Bulk of Anatase

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

Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole Transport Properties

Time-resolved Element-selective Probing of Charge Carriers in Solar Materials

Time-resolved Element-selective Probing of Charge Carriers in Solar Materials

Electron-Phonon Coupling in the Bulk of Anatase

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

Localized holes and delocalized electrons in photoexcited inorganic perovskites: Watching each atomic actor by picosecond X-ray absorption spectroscopy

The fate of charge carriers in solar materials investigated by time resolved X-ray and optical spectroscopy

Implications of the DFT plus U method on polaron properties in energy materials

Disentangling bulk and surface Rashba effects in ferroelectric alpha-GeTe