Publication date: 21st July 2025
The precision of nanocrystal shapes is crucial to tailor the functionalities of nanomaterials. Traditional molecular dynamic simulations are computationally too expensive to unveil the multiscale nature of nanocrystal synthesis from the potential energy of an atom to the mesoscales of a nanocrystal composed of tens of millions of atoms. To overcome this issue, we implement rejection-free kinetic Monte Carlo simulations using the semi-Gibbs ensemble sampling solid-to-liquid energy variations to grow and dissolve atoms at the nanocrystal surface. This allows the simulation of realistically sized nanocrystals coupled with the energetics of atoms. We discuss the growth of symmetry-preserving shapes, such as cubes, octahedra, rhombic dodecahedra, and their truncations. We show the importance of surface site kinetics associated with adatom nucleation on facets of different crystallographic directions, leading to the entrapment of nanocrystal shapes in metastable equilibrium. We then discuss the spontaneous symmetry breaking of shapes due to the dynamics of surface defects. The multiscale simulations reproduce the emergence of nanocrystal shapes inaccessible to other computational tools.
CLB acknowledges a Humboldt Research Fellowship for postdoctoral researchers of the Alexander von Humboldt Foundation and an EAM Starting Grant (EAM-SG23-1) of the Competence Center Engineering of Advanced Materials at Friedrich-Alexander-Universität Erlangen-Nürnberg. ME acknowledges support by Deutsche Forschungsgemeinschaft (DFG) under Project-IDs 416229255 (SFB 1411) and 542350250. This research was advanced through discussions during the workshop Nanoparticle Assemblies: A New Form of Matter with Classical Structure and Quantum Function hosted by the Kavli Institute for Theoretical Physics at the University of California, Santa Barbara, supported by the National Science Foundation under Grant No. NSF PHY-1748958. HPC resources provided by the Erlangen National High Performance Computing Center (NHR@FAU) under the NHR project b168dc are gratefully acknowledged. NHR funding is provided by federal and Bavarian state authorities. NHR@FAU hardware is partially funded by DFG under Project-ID 440719683.
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.