Related papers: Multiple lattice instabilities and complex ground …
All-inorganic halide perovskites have attracted a great interest as a promising light harvester of perovskite solar cells due to their enhanced chemical stability. In this work we investigate the material properties of solid solutions…
Quantum confinement not only reshapes electronic states but also reorganizes the vibrational landscape of low-dimensional semiconductors. In halide perovskites, however, the role of confinement in governing symmetry effects on vibrational…
Vacancy-ordered double perovskites have emerged as lead-free alternatives, offering remarkable stability and compositional tunability for optoelectronic applications. In this study, we provide first-principles insights into their electronic…
Two-dimensional (2D) halide perovskites offer a unique platform to investigate the ground-state of materials possessing significant anharmonicity. In contrast to three-dimensional perovskites, their 2D counterparts offer substantially fewer…
Metal halide perovskites exhibit a materials physics that is distinct from traditional inorganic and organic semiconductors. While materials such as CH3NH3PbI3 are non-magnetic, the presence of heavy elements (Pb and I) in a…
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…
Despite their puzzling vibrational characteristics that include strong signatures of anharmonicity and thermal disorder already around room temperature, halide perovskites exhibit favorable optoelectronic properties for applications in…
We theoretically explore 2d moir\'e heterostructures in lattice-commensurate magnetic fields as platforms for quantum simulation of a paradigmatic model of non-Fermi liquid physics: a Fermi-surface coupled to a fluctuating gauge field. In…
Using density functional theory, the structural and electronic-structure properties of a recently discovered, zero-dimensional antimony halide perovskite are studied. It is found that the herein considered material EtPySbBr$_\mathrm{6}$…
Chalcogenide perovskites have emerged as non-toxic and stable photovoltaic materials, acting as an alternative to lead halide hybrid perovskites having similar optoelectronic properties. In the present work, we report the electronic and…
Organic-inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron-electron interaction and spin-orbit coupling (SOC), their quantitative…
The ultrafast dynamics of electrons and collective modes in systems out of equilibrium is crucially governed by the energy transfer from electronic degrees of freedom, where the energy of the pump source is usually absorbed, to lattice…
The development of next generation perovskite-based optoelectronic devices relies critically on the understanding of the interaction between charge carriers and the polar lattice in out-of-equilibrium conditions. While it has become…
Semiconductor heterostructures that combine components with different dimensionality provide an interesting way to manipulate the physical properties of the resulting material. Two-dimensional lead halide perovskites crystallize as flat…
The superconducting properties of uniformly hole-doped perovskite hydride KMgH$_3$ with varying doping concentration and lattice parameter corresponding to different pressures were investigated from first principles. The superconducting…
Recent developments in materials informatics and artificial intelligence has led to the emergence of foundational energy models for material chemistry, as represented by the suite of MACE-based foundation models, bringing a significant…
Double perovskite halides are promising materials for renewable energy production, meeting the criteria to address energy scarcity issues. As a result, studying these halides could be useful for optoelectronic and solar cell applications.…
Metal halide perovskites (MHPs) have become a promising candidate in a myriad of applications, such as light-emitting diodes, solar cells, lasing, photodetectors, photocatalysis, transistors, etc. This is related to the synergy of their…
Vacancy-ordered double perovskites K2SnX6 (X = I, Br, Cl) attract significant research interest due to their potential application as light-absorbing materials in perovskite solar cells. However, a deep insight into their material…
Half-antiperovskites (HAPs) are a class of materials consisting of stacked kagome lattices and thus host exotic magnetic and electronic states. We perform high-throughput calculations based on density functional theory (DFT) and atomistic…