相关论文: Dynamical tilting in halide perovskites

Engineering oxygen octahedra rotation patterns in $ABO_3$ perovskites is a powerful route to design functional materials. Here we propose a strategy that exploits point defects that create local electric dipoles and couple to the oxygen…

We investigate the structure--property relationships in $AB$O$_3$ perovskites exhibiting octahedral rotations and cooperative octahedral breathing distortions (CBD) using group theoretical methods. Rotations of octahedra are ubiquitous in…

Chalcogenide perovskites, particularly II-IV ABS3 compounds, are a promising class of materials for optoelectronic applications. However, these materials frequently exhibit instability in two respects: 1) a preference for structures…

Recent observations indicated that the photoelectric conversion properties of perovskite materials are intimately related to the presence of superlattice structures and other unusual nanoscale features in them. The low dimensional or mixed…

The lead halide perovskites demonstrate huge potential for optoelectronic applications, high energy radiation detectors, light emitting devices and solar energy harvesting. Those materials exhibit strong spin-orbit coupling enabling…

Halide perovskites have attracted increasing research attention regarding their outstanding optoelectronic applications. Owing to its low activation energy, ion migration is implicated in the long-term stability and many unusual transport…

The alkali-trihalogeno-germanates AGeX$_3$ with A a large single positive ion such as Rb, Cs, or organic radicals such as methyl ammonium (MA), and X a halogen (I, Br, Cl, F) along with the corresponding stannates (ASnX$_3$) and plumbates…

In hybrid perovskites, the organic molecules and inorganic frameworks exhibit distinct static and dynamic characteristics. Their coupling will lead to unprecedented phenomena, which have attracted wide research interests. In this paper, we…

A detailed understanding of the carrier dynamics and emission characteristics of organic-inorganic lead halide perovskites is critical for their optoelectronic and energy harvesting applications. In this work, we reveal the impact of the…

Realizing semiconductors with high symmetry of their crystallographic structures has been a virtue of inorganic materials and has resulted in novel physical behaviors. In contrast, hybrid (organic and inorganic) crystals such as…

We perform first-principles density functional calculations to explore the role of substrate proximity effects on the octahedral rotation patterns in perovskite oxide superlattices. With cubic perovskite SrFeO$_3$ as our model film and…

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.…

Solar cells based on hybrid perovskites have shown high efficiency while possessing simple processing methods. To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH3NH3PbI3 with a…

Structural modelling of octahedral tilts in perovskites is typically done using the symmetry constraints of the resulting space group. In most cases, this introduces more degrees of freedom than those strictly necessary to describe only the…

Structural phase transitions in the organic inorganic metal halide perovskites are driven via rearrangement of methylammonium cation and distortion in the PbX6 octahedra. Compositional tuning is usually incorporated for suppression of the…

For over a century, the structure of materials has been described by a combination of rotations, rotation-inversions and translational symmetries. By recognizing the reversal of static structural rotations between clockwise and…

Ferroic transition metal oxides, which exhibit spontaneous elastic, electrical, magnetic or toroidal order, exhibit functional properties that find use in ultrastable solid-state memories to sensors and medical imaging technologies. To…

Metal halide perovskites possess many physical properties amenable to optoelectronic applications, whereas the realization of these potentials has been hampered by their environmental and electronic instabilities. The morphological and…

Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…

Under external stimuli, lead halide perovskites exhibit large atomic fluctuations, impacting optical and electron transport properties that affect device performance in operational settings. However, a thorough understanding of the atomic…