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Related publications (28)

To bend or not to bend, the dilemma of multiple bonds

Michele Pizzochero

Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and "non-classical" bonding schemes are often invoked for their description. Here, focusing on group 14, we have perf ...

ROYAL SOC CHEMISTRY2019

Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides

Oleg Yazyev, Artem Pulkin

Chalcogen vacancies are generally considered to be the most common point defects in transition metal dichalcogenide (TMD) semiconductors because of their low formation energy in vacuum and their frequent observation in transmission electron microscopy stud ...

Springer2019

Predicting the reflectivity and colour of metals from first principles

Gianluca Prandini

Gold and copper are the only two elemental metals that show a characteristic colour, due to the presence of a drop in the reflectivity curve inside the visible range. Reflectivities of all other metals are in general high and flat for all visible frequenci ...

EPFL2019

Crystal field, ligand field, and interorbital effects in two-dimensional transition metal dichalcogenides across the periodic table

Oleg Yazyev, Diego José Pasquier

Two-dimensional (2D) transition metal dichalcogenides (TMDs) exist in two polymorphs, referred to as 1T and 1H, depending on the coordination sphere of the transition metal atom. The broken octahedral and trigonal prismatic symmetries lead to different cry ...

IOP PUBLISHING LTD2019

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

Electronic Structure and Topology of Novel Materials

Antimo Marrazzo

The ground and excited electronic states are responsible for several materials' properties. The modern capability of rapidly solving on a computer the fundamental equations of relativistic or semi-relativistic quantum mechanics allows to compute the electr ...

EPFL2019

Catalytic Hydrogen Evolution by Molybdenum-Based Ternary Metal Sulfide Nanoparticles

Hubert Girault

The search for highly active earth-abundant elements and nonexpensive catalysts for hydrogen evolution reaction is a vital and demanding task to minimize energy consumption. Transition metals incorporated into molybdenum sulfides are promising candidates f ...

AMER CHEMICAL SOC2019

1D Amorphous Tungsten-Based Ternary Refractory Metal Sulfides for Catalytic Hydrogen Evolution at Soft Interfaces

Hubert Girault, Imren Hatay

Transition metals incorporated into molybdenum sulfide and tungsten sulfide matrixes are promising candidates for hydrogen evolution due to the unique chemical and physical properties. Here, we first describe a general strategy for the synthesis of rod-lik ...

WILEY-V C H VERLAG GMBH2019

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