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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 ...
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 ...
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 ...
Water electrolysis is a promising approach to hydrogen production from renewable energy sources. Alkaline water electrolyzers allow using non-noble and low-cost materials. An analysis of common assumptions and experimental conditions (low concentrations, l ...
Establishing a unified framework for describing the structures of molecular and periodic systems is a long-standing challenge in physics, chemistry, and material science. With the rise of machine learning methods in these fields, there is a growing need fo ...
In this study, the photocatalytic activities were investigated for the treatment of Reactive Green 12 (RG 12) solution under UV and visible irradiation using Cu doped TiO2, and TiO2 impregnated on (1) cellulose and (2) UV-C activated polyester catalysts. T ...
Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes it possible to im ...
Creating arbitrary light patterns has applications in various domains, including lithography, beam shaping, metrology, sensing, and imaging. We study the formation of high-contrast light patterns obtained by transmission through an ordered optical element ...
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 ...
This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX2 (where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...