Related papers: Structural Dynamics Descriptors for Metal Halide P…
One-dimensional organo-metal halide Perovskite (CH3NH3PbI3) nanorods whose diameter and length are dictated by the inner size of porous silicon nanotube templates have been grown, characterized and compared to bulk perovskites in the form…
Oxide perovskite materials of type ABO3 have a wide range of technological applications, such as catalysts in solid oxide fuel cells and as light-absorbing materials in solar photovoltaics. These materials often exhibit differential…
Barium zirconate BaZrO3 is one of few perovskites that is claimed to retain an average cubic structure down to 0K at ambient pressure, while being energetically very close to a tetragonal phase obtained by condensation of a soft phonon mode…
In the ongoing intense quest to increase the photoconversion efficiencies of lead halide perovskites, it has become evident that optimizing the morphology of the material is essential to achieve high peformance. Despite the fact that…
We present a comprehensive review of the structural chemistry of hybrid lead halides of stoichiometry APbX4, A2PbX4 or AAPbX4, where A and A are organic ammonium cations and X = Cl, Br or I. These compounds may be considered as layered…
In this review, from crystallographic symmetry to amorphous local polyhedra arrangement and combinations, we examine inorganic solid state electrolytes through the lens of structure property relationships, with oxides, sulfides, and halides…
Two-dimensional lead halide perovskites are promising materials for optoelectronics due to the tunability of their properties with the number of lead halide layers and the choice of an organic spacer. Physical understanding for the rational…
Organic-inorganic hybrid perovskites (OIHPs) have attracted extensive research interest as a promising candidate for efficient and inexpensive solar cells. Transmission electron microscopy characterizations that can benefit the fundamental…
Layered "mosaic" metal-halide perovskite materials display a wide-variety of microstructures that span the order-disorder spectrum and can be tuned via the composition of their constituent B-site octahedral species. Such materials are…
In this study, we succeeded in synthesizing new antiperovskite phosphides $M$Pd$_3$P ($M$ = Ca, Sr, Ba) and discovered the appearance of a superconducting phase (0.17 $\leq$ $x$ $\leq$ 0.55) in a solid solution (Ca$_{1-x}$Sr$_x$)Pd$_3$P.…
Scanning Electron Microscopy (SEM) is indispensable for characterizing the microstructure of thin films during perovskite solar cell fabrication. Accurate identification and quantification of lead iodide and perovskite phases are critical…
The stability of mixed halide perovskites against phase separation is crucial for their optoelectronic applications, yet difficult to rationalize due to the interplay of enthalpic, configurational, and dynamical effects. Here we present a…
The lattice constants of Strontium titanate perovskite has been studied using the Density functional theory formalism at the PBE and the HSE levels of theory. The study has been done in all the 3 existing phases; namely cubic, orthorhombic…
Density-functional simulations are used to calculate structural properties and high-symmetry phonons of the hypothetical cubic phase, the stable orthorhombic phase and an intermediate tetragonal phase of magnesium silicate perovskite. We…
Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs, in which a wide-band gap $\delta$ phase competes with the photoactive perovskite…
Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The reduction from three- to two-dimension (2D) promises an…
Chalcogenide perovskites are lead-free materials for potential photovoltaic or thermoelectric applications. BaZrS$_3$ is the most studied member of this family due to its superior thermal and chemical stability, desirable optoelectronic…
The increased time- and length-scale of classical molecular dynamics simulations have led to raw data flows surpassing storage capacities, necessitating on-the-fly integration of structural analysis algorithms. As a result, algorithms must…
The crystal structure of the MAPbI$_3$ hybrid perovskite forms an intricate electrostatic puzzle with different ordering patterns of the MA molecules at elevated temperatures. For this perovskite three published model Hamiltonians based on…
Halide perovskite solar cells presented a unique opportunity to apply modern computational materials science techniques to an (initially) poorly understood new material. In this review, we recount the key understanding developed during the…