Concept

Electron counting

Publications associées (98)

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Andrea Floris

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT + U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic syst ...

AMER PHYSICAL SOC2020

Synthesis and characterization of iron-clathrochelates and their applications in materials science

José Luis Bila

This thesis focuses on the design and the synthesis of mono- and dinuclear iron clathrochelate complexes and their applications in materials science. Dinuclear iron clathrochelate complexes can be synthesized in different oxidation states: i. as negative ...

EPFL2020

Black phosphorus quantum dots in inorganic perovskite thin films for efficient photovoltaic application

Michael Graetzel, Shaik Mohammed Zakeeruddin, Tong Zhang, Carole Graetzel, Mingkui Wang, Qingwei Li, Han Pan, Li Guan

Black phosphorus quantum dots (BPQDs) are proposed as effective seed-like sites to modulate the nucleation and growth of CsPbI2Br perovskite crystalline thin layers, allowing an enhanced crystallization and remarkable morphological improvement. We reveal t ...

2020

Arylsilylation of Electron-Deficient Alkenes via Cooperative Photoredox and Nickel Catalysis

Xile Hu, Zhikun Zhang

Carbosilylation of alkenes can be an efficient approach to the synthesis of organosilicon compounds. However, few general methods of carbosilylation are known. Here, we introduce a strategy for arylsilylation of electron deficient terminal alkenes by combi ...

AMER CHEMICAL SOC2020

Hidden, entangled and resonating order

Henrik Moodysson Rønnow, Gabriel Aeppli

In condensed matter systems, the atoms, electrons or spins can sometimes arrange themselves in ways that result in unexpected properties but that cannot be detected by conventional experimental probes. Several historical and contemporary examples of such h ...

NATURE PUBLISHING GROUP2020

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Improving energy transfer efficiency of dye-sensitized solar cell by fine tuning of dye planarity

Ulf Anders Hagfeldt

Two push-pull metal-free sensitizers with 5,11-dihydroindolo[3,2-b]carbazole derivatives as electron-donating groups and 4-(benzo[c][1,2,5]thiadiazol-4-ylethynyl)benzoic acid (BTZ) as electron-withdrawing unit, denoted by SK201 and SK202, were synthesized ...

PERGAMON-ELSEVIER SCIENCE LTD2019

Suprathermal electron driven fishbone instability in the TCV tokamak

Stefano Coda, Jonathan Graves, Laurie Porte, Antoine Pierre Emmanuel Alexis Merle, Joan Decker

Observations of fishbone oscillations driven by energetic electrons have been reported in several tokamaks, but experimental evidence of the interaction between electrons and the mode has remained limited. In the TCV tokamak, a state-of-the-art multi-chann ...

2019

Donor Effect on the Photoinduced Interfacial Charge Transfer Dynamics of D−π–A Diketopyrrolopyrrole Dye Sensitizers Adsorbed on Titanium Dioxide

Jacques-Edouard Moser, Ulf Anders Hagfeldt, Heewon Bahng

In this report, we investigate the effects of a strong electron-donating group on the electron injection and recombination processes of diketopyrrolopyrrole (DPP)-sensitized TiO2 films by comparing the dynamics of triphenylamine donor-installed DPP_A and d ...

2018

Features of proteolytic properties of tetraphenylporphyrin complex with lanthanide group metals

Demetallation of metalloporphyrin molecules is one of the essential degradation reactions in photosynthesis. The effect of metalloporphyrin nature on removal of central metals from tetraphenylporphyrin complexes based on lanthanide group metals (Dy, Er, Lu ...

2018

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Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019