Proceedings of MATSUS Spring 2024 Conference (MATSUS24)
DOI: https://doi.org/10.29363/nanoge.matsus.2024.385
Publication date: 18th December 2023
Colloidal quantum dots (QDs) and in particular perovskite QDs have attracted broad interest for their highly efficient, spectrally tunable and narrowband photoluminescence (PL). Their potential implementation in a plethora of nanomaterials technologies spanning efficient lighting and light harvesting to bioimaging, demand a thorough understanding of the effects of QD structure and surface structure dynamics on PL characteristics. In principle, low-cost simulations with classical force fields (FFs) reveal no electronic structure information and thus provide restricted insight into PL features. Enabling molecular dynamics (MD) simulations in both the ground and excited states with electronic structure information up to the nanosecond timescale is a desirable advance.
For this purpose, we propose a customized platform that helps constructing machine learning FFs for colloidal QDs, expanding the already existing platform dedicated to the parameterization of classical FF parameters for QDs. By considering quantum mechanical properties (such as potential energies and bandgaps) previously computed at a high-level of theory like density functional theory (DFT), along with position and forces, this platform automatically trains a neural network to generate the so-called machine learning FFs (MLFF). These MLFFs not only allow to expand the timescale of the MD simulations from picoseconds to nanosecond, but will also enhance sampling efficiency and simulation accuracy by including also information on the electronic density of states at each point of the trajectory. The machine learning platform has been tested for CsPbBr3 QDs obtaining promising results.
M.F.P.'s is funded by the IKUR's project titlted "A GeneRic Automated and Adaptive machine Learning platform for advanced materials research-implement the machine learning methods in the automate platform".
nanoGe is a prestigious brand of successful science conferences that are developed along the year in different areas of the world since 2009. Our worldwide conferences cover cutting-edge materials topics like perovskite solar cells, photovoltaics, optoelectronics, solar fuel conversion, surface science, catalysis and two-dimensional materials, among many others.
Previously nanoGe Spring Meeting (NSM) and nanoGe Fall Meeting (NFM), MATSUS is a multiple symposia conference focused on a broad set of topics of advanced materials preparation, their fundamental properties, and their applications, in fields such as renewable energy, photovoltaics, lighting, semiconductor quantum dots, 2-D materials synthesis, charge carriers dynamics, microscopy and spectroscopy semiconductors fundamentals, etc.
International Conference on Hybrid and Organic Photovoltaics
International Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.
Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics
The main topics of the Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP) are discussed every year in Asia-Pacific for gathering the recent advances in the fields of material preparation, modeling and fabrication of perovskite and hybrid and organic materials. Photovoltaic devices are analyzed from fundamental physics and materials properties to a broad set of applications. The conference also covers the developments of perovskite optoelectronics, including light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.
The International Conference on Perovskite Thin Film Photovoltaics Perovskite Photonics and Optoelectronics (NIPHO) is the best place to hear the latest developments in perovskite solar cells as well as on recent advances in the fields of perovskite light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.