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Crystal Structure of DMF-Intermediate Phases Uncovers the Link Between CH3NH3PbI3 Morphology and Precursor Stoichiometry

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A data-driven interpretation of the stability of organic molecular crystals

Michele Ceriotti, Edgar Albert Engel, Maria Pakhnova

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fr ...

ROYAL SOC CHEMISTRY2023

Many properties of materials, including their dissolution kinetics, hardness, and optical appearance, depend on their structure. Unfortunately, it is often difficult to control the structure of low molecular weight organic compounds that have a high propen ...

ROYAL SOC CHEMISTRY2023

Facet Engineering for Stable, Efficient Perovskite Solar Cells

Facet engineering is an important strategy for tuning the physical, chemical, and electronic properties of a crystal surface, and it also provides an effective route to improve the device performance in many fields. Complex crystal structures with rough mo ...

AMER CHEMICAL SOC2022

Anti-Jahn-Teller effect induced ultrafast insulator to metal transition in perovskite BaBiO3

Changpeng Lin, Ben Xu

The Jahn-Teller (JT) effect involves the ions M with a degenerate electronic state distorting the corner-sharing MO6 octahedra to lift the degeneracy, inducing strong coupling of electrons to lattice, and mediating the exotic properties in perovskite oxide ...

NATURE PORTFOLIO2022

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Organometallic halide perovskite materials make great achievements in optoelectronic fields, especially in solar cells, in which the organic cations contain amine components. However, the amine with N-H bonds is easily hydrolyzed with moisture in the air, ...

2021

Crystallographically Oriented Hybrid Perovskites via Thermal Vacuum Codeposition

Mohammad Khaja Nazeeruddin, Mounir Driss Mensi, Hiroyuki Kanda, Cristina Roldán Carmona, Nadja Isabelle Desiree Klipfel, Cheng Liu

Hybrid lead halide perovskites typically form polycrystalline films that have multiple grain sizes and surface defects. A key engineering challenge toward commercialization is therefore the production of homogeneous, defect-free largearea devices achieving ...

2021

Six new transformation pathways connecting simple crystal structures and common intermetallic crystal structures

Anirudh Raju Natarajan

Continuous pathways that connect different crystal structures can play a crucial role in determining the mechanisms with which structural phase transformations occur. The number of known pathways connecting metallic phases, such as the Bain path and the Bu ...

2021

Structural properties of organometalic halide perovskite and their application in photodetectors

Anastasiia Glushkova

Hybrid organometallic halide perovskites have been intensively investigated in the past years as highly efficient light harvesters for various optoelectronic applications for both sensing and emitting light. However, many open questions remain regarding th ...

EPFL2020

The Role of Goldschmidt's Tolerance Factor in the Formation of A(2)BX(6) Double Halide Perovskites and its Optimal Range

Mohammad Khaja Nazeeruddin, Nikita Drigo, Alexander Fedorovskiy

Vacancy-ordered double perovskites is a new branch of lead-free halide perovskites with properties promising for photovoltaic application. In this study, data about the crystal structure of 170 known A(2)BX(6) (X = I, Br, Cl, F) are collected and analyzed ...

2020

All-inorganic perovskite films hold promise for improving stability of perovskite solar cells. However, the desirable narrow-bandgap inorganic perovskites (such as CsPbI3 and CsPbI2Br) are suffering from the thermodynamic phase instability, as the photoact ...

EPFL2020