Related papers: Communication: Modeling layered mosaic perovskite …
Jamming in hard-particle packings has been the subject of considerable interest in recent years. In a paper by Torquato and Stillinger [J. Phys. Chem. B, 105 (2001)], a classification scheme of jammed packings into hierarchical categories…
Porous structures are intricate solid materials with numerous small pores, extensively used in fields like medicine, chemical engineering, and aerospace. However, the design of such structures using computer-aided tools is a time-consuming…
Chalcogenide perovskites have emerged as promising absorber materials for next-generation photovoltaic devices, yet their experimental realization remains limited by competing phases, structural polymorphism, and synthetic challenges. Here,…
As the Si-based transistors scale down to atomic dimensions, the basic principle of current electronics, which heavily relies on the tunable charge degree of freedom, faces increasing challenges to meet the future requirements of speed,…
This work is concerned with the micro-architecture of multi-layer material that globally exhibits desired mechanical properties, for instance a negative apparent Poisson ratio. We use inverse homogenization, the level set method, and the…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
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…
Stability is one of the key issues in mixed-halide perovskite alloys which are promising in emergent optoelectronics. Previous density-functional-theory (DFT) and machine learning studies indicate that the formation-energy convex hulls of…
Designing topological materials with specific topological indices is a complex inverse problem, traditionally tackled through manual, intuition-driven methods that are neither scalable nor efficient for exploring the vast space of possible…
We demonstrate fabrication of atomically sharp interfaces between nitride antiperovskite Mn$_{3}$GaN and oxide perovskites (La$_{0.3}$Sr$_{0.7}$)(Al$_{0.65}$Ta$_{0.35}$)O$_{3}$ (LSAT) and SrTiO$_{3}$ as paradigms of…
We report on spin atomistic calculations used to model static and dynamic magnetic properties of inhomogeneous ultrathin iron films. Active magnetic layers in next-generation spintronic devices are becoming so thin that they exhibit some…
As a pioneer of the third-generation photovoltaic revolution, Perovskite Solar Cells (PSCs) are renowned for their superior optoelectronic performance and cost potential. The development process of PSCs is precise and complex, involving a…
Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive force field to investigate defects in…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
Like single perovskites, halide double perovskites (HDP) have truly emerged as efficient optoelectronic materials since they display superior stability and are free of toxicity. However, challenges still exist due to either wide and…
Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…
Low-dimensional organic-inorganic perovskites synergize the virtues of two unique classes of materials featuring intriguing possibilities for next-generation optoelectronics: they offer tailorable building blocks for atomically thin,…
Design of novel artificial materials based on ferroelectric perovskites relies on the basic principles of electrostatic coupling and in-plane lattice matching. These rules state that the out-of-plane component of the electric displacement…
Symbolic regression identifies key physical parameters describing materials properties by uncovering correlations as nonlinear analytical expressions. However, the pool of expressions grows rapidly with complexity, compromising its…
Complex morphologies and microstructures that emerge during materials growth and solidification are often determined by both equilibrium and kinetic properties of the interface and their crystalline anisotropies. However limited knowledge…