In the last two decades, colloidal semiconductor nanocrystals have emerged as a phenomenal research topic due to their size-dependent optoelectronic properties and to their outstanding versatility in many technological applications. In this review, we provide an historical account of the most relevant computational works that have been carried...
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2021 (v1)PublicationUploaded on: February 14, 2024
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2022 (v1)Publication
Understanding the chemico-physical properties of colloidal semiconductor nanocrystals (NCs) requires exploration of the dynamic processes occurring at the NC surfaces, in particular at the ligand-NC interface. Classical molecular dynamics (MD) simulations under realistic conditions are a powerful tool to acquire this knowledge because they have...
Uploaded on: February 4, 2024 -
2022 (v1)Publication
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Uploaded on: February 11, 2024 -
2023 (v1)Publication
Synthesis protocols of colloidal semiconductor nanocrystals (NCs) comprise the coordination of the semiconductive inorganic core by a layer of organic ligands, which play a crucial role in stabilizing the NCs in organic solvents. Understanding the distribution, binding and mobility of ligands on the different NC facets is key to prevent the...
Uploaded on: February 4, 2024 -
2023 (v1)Publication
Classical molecular dynamics (MD) simulations on realistic colloidal quantum dot (QD) systems are often hampered by missing force field (FF) parameters for an accurate description of the QD-ligand interface. However, such calculations are of major interest, specifically for studying the surface chemistry of colloidal nanocrystals. In this work,...
Uploaded on: February 4, 2024 -
2020 (v1)Publication
Various strategies have been proposed to engineer the band gap of metal halide perovskite nanocrystals (NCs) while preserving their structure and composition and thus ensuring spectral stability of the emission color. An aspect that has only been marginally investigated is how the type of surface passivation influences the structural/color...
Uploaded on: January 31, 2024 -
2023 (v1)Publication
We have approached the synthesis of colloidal InAs nanocrystals(NCs) using amino-As and ligands that are different from the commonlyemployed oleylamine (OA). We found that carboxylic and phosphonicacids led only to oxides, whereas tri-n-octylphosphine,dioctylamine, or trioctylamine (TOA), when employed as the sole ligands,yielded InAs NCs with...
Uploaded on: January 31, 2024 -
2023 (v1)PublicationRu-Cu Nanoheterostructures for Efficient Hydrogen Evolution Reaction in Alkaline Water Electrolyzers
: Combining multiple species working in tandem for different hydrogen evolution reaction (HER) steps is an effective strategy to design HER electrocatalysts. Here, we engineered a hierarchical electrode for the HER composed of amorphous-TiO2/Cu nanorods (NRs) decorated with cost-effective Ru-Cu nanoheterostructures (Ru mass loading = 52...
Uploaded on: February 13, 2024