Related papers: Hybrid nano-domain structures of organic-inorganic…
Inorganic-organic perovskites semiconductors are becoming increasingly interesting due to their remarkable optical properties, such as a high photoluminescence quantum yield and the possibility to show optical gain in a broad range of…
Layered hybrid perovskites have attracted much attention in recent years due to their emergent physical properties and exceptional functional performances, but the coexistence of lattice order and structural disorder severely hinders our…
The hybrid perovskites are coordination frameworks with the same topology as the inorganic perovskites, but with properties driven by different chemistry, including host-framework hydrogen bonding. Like the inorganic perovskites, these…
We report a model describing the molecular orientation disorder in CH3NH3PbI3, solving a classical Hamiltonian parametrised with electronic structure calculations, with the nature of the motions informed by ab-initio molecular dynamics. We…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
Organic-inorganic semiconductors, which adopt the perovskite crystal structure, have perturbed the landscape of contemporary photovoltaics research. In this Account, we discuss the internal motion of methylammonium lead iodide…
Ruddlesden-Popper hybrid halide perovskite are quasi-two-dimensional materials with a layered structure and structural dynamics that are determined by the interplay between the organic and inorganic layers. While their optical properties…
Organic$-$inorganic hybrid Ruddlesden$-$Popper perovskites (HRPPs) have gained much attention for optoelectronic applications due to their high moisture resistance, good processibility under ambient conditions, and long functional…
Mixed-anion mixed-cation perovskites with (FAPbI$_3$)$_{1-x}$(MAPbBr$_3$)$_x$ composition have allowed record efficiencies in photovoltaic solar cells, but their atomic-scale behaviour is not well understood yet, in part because their…
We have studied the properties of the prototype hybrid organic-inorganic perovskite $\text{CH}_3^{}\text{NH}_3^{}\text{PbI}_3^{}$ using relativistic density functional theory (DFT). For our analysis we introduce the concept of…
Halide perovskites are a versatile class of semiconductors employed for high performance emerging optoelectronic devices, including flexoelectric systems, yet the influence of their ionic nature on their mechanical behaviour is still to be…
Metal halide perovskites have emerged as an exciting class of materials for applications in solar energy harvesting, optical devices, catalysis, and other photophysical applications. Many of the exciting properties of halide perovskites are…
The organic-inorganic lead halide perovskites are composed of organic molecules imbedded in an inorganic framework. The compounds with general formula CH$_{3}$NH$_{3}$PbX$_{3}$ (MAPbX$_{2}$) display large photovoltaic efficiencies for…
In metal-organic-framework (MOF) perovskites, both magnetic and ferroelectric orderings can be readily realized by compounding spin and charge degrees of freedom. The hydrogen bonds that bridge the magnetic framework and organic molecules…
We study spatial coherence properties of a system composed of periodic silver nanoparticle arrays covered with a fluorescent organic molecule (DiD) film. The evolution of spatial coherence of this composite structure from the weak to the…
Entropy is a critical, but often overlooked, factor in determining the relative stabilities of crystal phases. The importance of entropy is most pronounced in softer materials, where small changes in free energy can drive phase transitions,…
In the rapidly progressing field of organometal halide perovskites, the dimensional reduction could open up new opportunities for device applications. Herein, taking the recently synthesized trimethylsulfonium lead triiodide…
It has been long known that numerous halide and oxide perovskites can have non-ideal octahedra, showing tilting, rotation, and metal atom displacements. It has also been known that compounds that have at low temperatures a single structural…
Hybrid halide perovskites (HHPs) have attracted significant attention due to their remarkable optoelectronic properties that combine the advantages of low cost-effective fabrication methods of organic-inorganic materials. Notably,…
High-temperature phase behavior in the system LixNa1-xNbO3 has been studied by using high-resolution powder neutron diffraction. Each of the three compositions studied in the Na-rich part of the phase diagram (x = 0.03, 0.08 and 0.12) shows…