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Silicon is a promising anode material for next-generation lithium-ion batteries due to its exceptionally high specific capacity (3600 mAh g$^{-1}$), significantly exceeding that of conventional graphite. However, its practical application…
The efficiency of silicon solar cells gradually decreases in various environments, with humidity being a key factor contributing to this decline through moisture-induced degradation (MID) involving multiple mechanisms including encapsulant…
Hydrogenated amorphous silicon (a-Si:H) has remarkable radiation resistance properties and can be deposited on a lot of different substrates. A-Si:H based particle detectors have been built since mid 1980s as planar p-i-n or Schottky diode…
Lithium-ion batteries (LIBs) have become essential in modern energy storage; however, their performance is often limited by the stability and efficiency of their components, particularly the cathode and electrolyte. Transition metal layered…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…
Solution-processed amorphous silicon is a promising material for semiconductor devices. Unfortunately, its manufacturing leaves a high density of defects in the layer, which can be reduced by a treatment with hydrogen radicals. Here, we…
Solid-state batteries require lithium-ion conductors that combine high ionic conductivity with stability under harsh electrochemical and chemical conditions. Here, we investigate the chemical factors governing the stability of NASICON-type…
The formation of hydrogen-like muonium (Mu) has been studied as a function of implantation energy in intrinsic Si, thin films of condensed van der Waals gases (N2, Ne, Ar, Xe), fused and crystalline quartz and sapphire. By varying the…
Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher theoretical energy density and improved safety. However, their adoption is currently hindered by…
Hydrogen and lithium functionalization of two-dimensional (2D) materials offers a promising route to enhance electronic properties and induce superconductivity. Here, we employ first-principles calculations to explore the phase stability…
Van der Waals (vdW) heterostructures have attracted intense interest worldwide as they offer several routes to design materials with novel features and wide-ranging applications. Unfortunately, at present, vdW heterostructures are…
The present work is essentially focused on the study of optical and structural properties of hydrogenated amorphous silicon thin films (a-Si:H) prepared by radio-frequency cathodic sputtering. We examine separately the influence of hydrogen…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
This paper presents the results of an extensive structural search of ternary solids containing lutetium, nitrogen and hydrogen. Based on thousands of thermodynamically stable structures, available online, the convex hull of the formation…
The interaction of hydrogen and metals continues to be industrially relevant and is a critical part of creating and supporting a safety case for nuclear reactor operation. In the present work, we explore hydrogen storage and hydride…
In order to optimize the optoelectronic properties of novel solar cell architectures, such as the amorphous-crystalline interface in silicon heterojunction devices, we calculate and analyze the local microscopic structure at this interface…
Among silicon-based solar cells, heterojunction cells hold the world efficiency record. However, their market acceptance is hindered by an initial 0.5\% per year degradation of their open circuit voltage which doubles the overall cell…