Related papers: Communication: Modeling layered mosaic perovskite …
Hybrid organic-inorganic perovskites have drawn significant interest for applications in optoelectronics over the last few years. Despite rapid progress in understanding the photophysics of perovskite, there remains a need for improved…
Perovskites are promising next-generation absorber materials for low-cost and high-efficiency solar cells. Although perovskite cells are configured similar to the classical solar cells, their operation is unique and requires development of…
Amorphous multi-element materials offer unprecedented tunability in composition and properties, yet their rational design remains challenging due to the lack of predictive structure-property relationships and the vast configurational space.…
We have recently devised organizing principles to obtain maximally dense packings of the Platonic and Archimedean solids, and certain smoothly-shaped convex nonspherical particles [Torquato and Jiao, Phys. Rev. E 81, 041310 (2010)]. Here we…
In recent times, the use of machine learning in materials design and discovery has aided to accelerate the discovery of innovative materials with extraordinary properties, which otherwise would have been driven by a laborious and…
We have developed a multi-scale model for organic-inorganic hybrid perovskites (HPs) that applies quantum mechanical (QM) calculations of small HP supercell models to large coarse-grained structures. With a mixed quantum-classical hopping…
The paper presents an innovative methodology based on the use of a new predictive algorithm created by the researchers capable of obtaining the elastic modulus of a plastic material manufactured with MEX and its mechanical behaviour in the…
The alloy strategy through A- or X-site is a common method for experimental preparation of high-performance and stable lead-based perovskite solar cells. As one of the important candidates for lead-free and stable photovoltaic absorber, the…
Many of the recent advancements in oxide heterostructures have been attributed to modification of spin, charge, lattice, and orbital order parameters at atomically well-defined interfaces. However, the details on the structural, chemical,…
Ferroelectric perovskites have been ubiquitously applied in piezoelectric devices for decades, among which, eco-friendly lead-free (K,Na)NbO3-based materials have been recently demonstrated to be an excellent candidate for sustainable…
Aggregation processes in systems of planar macromolecules and colloids drive a broad range of phenomena in natural systems and soft materials. Depending on chemical architecture, intermolecular interactions in these systems may favor…
Analysis of molecular scale interactions and chemical structure offers an enormous opportunity to tune material properties for targeted applications. However, designing materials from molecular scale is a grand challenge owing to the…
The method of assessing porosity using images from scanning electron microscopy is ineffective in situations where the substrate and the coating have a significantly different average atomic number, which results in a different contrast of…
The performance of all-solid-state battery (ASSB) cathodes strongly depends on their microstructure. Optimizing the cathode morphology can therefore enhance effective macroscopic properties such as ionic and electronic conductivity. The…
Two-dimensional (2D) layered materials, demonstrating significantly different properties from their bulk counterparts, offer a materials platform with potential applications from energy to information processing devices. Although some…
A theoretical model for excitons confined in layered metal halide perovskites is presented. The model accounts for polaronic effects, dielectric and quantum confinement by means of effective mass theory, image charges and Haken potentials.…
The unprecedented structural flexibility and diversity of inorganic frameworks of layered hybrid halide perovskites (LHHPs) rise up a wide range of useful optoelectronic properties thus predetermining the extraordinary high interest to this…
The structural complexity of metamaterials is limitless, although in practice, most designs comprise periodic architectures which lead to materials with spatially homogeneous features. More advanced tasks, arising in e.g. soft robotics,…
Packing is a complex phenomenon of prominence in many natural and industrial processes (liquid crystals, granular materials, infiltration, melting, flow, sintering, segregation, sedimentation, compaction, etc.). A variety of computational…
The ability to extract material parameters of perovskite from quantitative experimental analysis is essential for rational design of photovoltaic and optoelectronic applications. However, the difficulty of this analysis increases…