A5077299560- Perovskite Materials and Applications
- Organic Electronics and Photovoltaics
- Conducting polymers and applications
- Solid-state spectroscopy and crystallography
- Insect and Arachnid Ecology and Behavior
- Plant and animal studies
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Advanced Photocatalysis Techniques
- Machine Learning in Materials Science
- 2D Materials and Applications
- Molecular Junctions and Nanostructures
- Quantum Dots Synthesis And Properties
- Chalcogenide Semiconductor Thin Films
- Advanced Thermodynamics and Statistical Mechanics
- Neurobiology and Insect Physiology Research
- Thin-Film Transistor Technologies
- Electronic and Structural Properties of Oxides
- Magnetic properties of thin films
- Advanced Memory and Neural Computing
- Insect and Pesticide Research
- Quantum and electron transport phenomena
- Photochemistry and Electron Transfer Studies
- Quantum Information and Cryptography
- Organic Light-Emitting Diodes Research
Technical University of Munich
1990-2024
University of Pavia
2023
University of Florence
2023
Indian Institute of Technology Hyderabad
2023
Consorzio Roma Ricerche
2022-2023
National Research Council
2023
Sungkyunkwan University
2023
University of Perugia
2021
Johannes Gutenberg University Mainz
2018-2019
Universidade de São Paulo
2012
Chemical environment and precursor-coordinating molecular interactions within a perovskite precursor solution can lead to important implications in structural defects crystallization kinetics of film. Thus, the opto-electronic quality such films be boosted by carefully fine-tuning coordination chemistry precursors
Tin-halide perovskites (THPs) have emerged as promising lead-free for photovoltaics and photocatalysis applications but still fall short in terms of stability efficiency with respect to their lead-based counterpart. A detailed understanding the degradation mechanism THPs a water environment is missing. This Letter presents ab initio molecular dynamics (AIMD) simulations unravel atomistic details THP/water interfaces comparing methylammonium tin iodide, MASnI3, MAPbI3. Our results reveal...
While instability in aqueous environment has long impeded employment of metal halide perovskites for heterogeneous photocatalysis, recent reports have shown that some particular tin (THPs) can be water-stable and active photocatalytic hydrogen production. To unravel the mechanistic details underlying activity THPs, we compare reactivity DMASnBr3 (DMA = dimethylammonium) perovskite against prototypical MASnI3 MASnBr3 compounds (MA methylammonium), employing advanced electronic–structure...
Mixed-cation metal halide perovskites have shown remarkable progress in photovoltaic applications with high power conversion efficiencies. However, to achieve large-scale deployment of this technology, efficiencies must be complemented by long-term durability. The latter is limited external factors, such as exposure humidity and air, which lead the rapid degradation perovskite materials devices. In work, we study mechanisms causing Cs formamidinium (FA)-based phase transformations...
The compositional tunability of 2D metal halide perovskites enables exploration diverse semiconducting materials with different structural features. However, rationally tuning the perovskite structures to target physical properties for specific applications remains challenging, especially lead-free perovskites. Here, we study effect interplay B-site (Ge, Sn, and Pb), A-site (cesium, methylammonium, formamidinium), spacer cations on structure optical a new series Ruddlesden-Popper using...
Chiral perovskites possess a huge applicative potential in several areas of optoelectronics and spintronics. The development novel lead-free with tunable properties is key topic current research. Herein, we report chiral perovskite, namely (R/S-)ClMBA
The novel ZrIV-based perfluorinated metal-organic framework (PF-MOF) [Zr6O4(OH)4(TFS)6] (ZrTFS) was prepared under solvent-free conditions using the commercially available tetrafluorosuccinic acid (H2TFS) as a bridging ditopic linker. Since H2TFS can be seen fully aliphatic and C4 analogue of fumaric acid, ZrTFS found to isoreticular zirconium fumarate (MOF-801). structure solved refined from X-ray powder diffraction data. Despite this analogy, gas adsorption capacity is much lower than that...
First-principles simulations reveal the competition of defect formation and healing at grain boundaries in lead-halide perovskites. Fast halide migration GBs mediates structural healing, but also gives rise to enhanced Frenkel formation.
Machine-learning molecular dynamics provides predictions of structural and anharmonic vibrational properties solid-state ionic conductors with ab initio accuracy. This opens a path towards rapid design novel battery materials.
Photocatalytically active heterojunctions based on metal halide perovskites (MHPs) are drawing significant interest for their chameleon ability to foster several redox reactions. The lack of mechanistic insights into performance, however, limits the engineering novel and optimized materials. Herein, a report is made composite system including double perovskite, Cs 2 AgBiCl 6 /g‐C 3 N 4 , used in parallel solar‐driven hydrogen generation nitrogen reduction, quantified by rigorous analytical...
Abstract Insight into the relation between morphology and transport properties of organic semiconductors can be gained using multiscale simulations. Since computing electronic properties, such as intermolecular transfer integral, quantum chemical (QC) methods requires a high computational cost, existing models assume several approximations. A machine learning (ML)–based approach is presented that allows to simulate charge in considering static disorder within disordered crystals. By mapping...
In this paper, we present our generalized kinetic Monte Carlo (kMC) framework for the simulation of organic semiconductors and electronic devices such as solar cells (OSCs) light-emitting diodes (OLEDs). Our model generalizes geometrical representation multifaceted properties material by use a non-cubic, Voronoi tessellation that connects sites to polymer chains. Herewith, obtain realistic both amorphous crystalline domains small molecules polymers. Furthermore, generalize excitonic...
Controlling the chemical properties of A-site cations in 2D metal halide perovskites (MHPs) and 2D/3D assemblies is key to stable efficient optoelectronic devices. Here, we rationalize interactions different classes organic MHPs, which are responsible for material stability heterojunctions. Our results emphasize potential enhancement by hydrogen bonding within framework, showing substantially stronger intermolecular interaction compared aromatic π–π stacking aliphatic chains. This...
Modulation of the optical properties lead-free defective perovskites can contribute to design optimized materials for several applications ranging from photodetection photocatalysis.
The development of broadband emitters based on metal halide perovskites (MHPs) requires the elucidation structure–emission property correlations. Herein, we report a combined experimental and theoretical study series novel low-dimensional lead chloride perovskites, including ditopic aromatic cations. Synthesized their bromide analogues show both narrow broad photoluminescence emission properties as function cation nature. Structural analysis shows correlation between rigidity cations...
Abstract Zinc (Zn) emerges as an ideal anode for aqueous‐based energy storage devices because of its safety, non‐toxicity, and cost‐effectiveness. However, the reversibility zinc anodes is constrained by unchecked dendrite proliferation parasitic side reactions. To minimize these adverse effects, a highly oriented, crystalline 2D porous fluorinated covalent organic framework (denoted TpBD‐2F) thin film in situ synthesized on Zn protective layer. The zincophilic hydrophobic TpBD‐2F provides...
All‐perovskite tandem solar cells are emerging at a fast rate because of their potential to exceed efficiencies Si‐perovskite tandems, in combination with faster manufacturing, lower cost and the ability be processed on flexible substrates. Mixing halides is key achieve wide band gap absorbers, which however suffer from halide segregation under illumination resulting lowering gap. To tackle this problem, butylamine (BA) has been added perovskite precursor solution was found react...
Low charge carrier mobility is one key factor limiting the performance and applicability of devices based on organic semiconductors. Theoretical studies using kinetic Monte Carlo or master equation are mainly a Gaussian energetic disorder regular cubic lattices. The dependence electric field, temperature density well studied for model. In this work, we investigate influence spatially correlated site energies spatial in lattice sites simulations. Our analysis both non-cubic Voronoi lattice....
Gaining insight into structure–property relations is a key factor for the development of organic electronics. We present multiscale framework charge carrier mobilities in thin films empowered by machine-learned transfer integrals. The choice molecular representation crucial accurate and sensitive predictions. Using pentacene films, we investigate kernel based algorithms systematically compare representations ranging from system-specific geometric to Coulomb matrix features predict absolute...
Crystallization of MAPbI<sub>3</sub> is driven by halide chemistry: MAI iodine attacks lead ions and causes subsequent breaking PbI<sub>2</sub>.