Related papers: Light-tunable three-phase coexistence in mixed hal…
Hybrid lead halide perovskites exhibit a delicate interplay between average crystallographic symmetry, local structural disorder and A-site orientational dynamics, giving rise to unusual vibrational and electronic behaviour. Here, we…
Halide perovskites are highly promising light-harvesting materials with strong ionic character, enabling in principle the combination of a solar cell and a Li-ion battery in one integrated photo-battery device. Here, we investigate Li ions…
Instability of hybrid organic-inorganic halide perovskites hinders their development for photovoltaic applications. First-principle calculations are used for evaluation of a decomposition reaction enthalpy of hybrid halide perovskites,…
Experimental data obtained with the perovskite compounds Pr$_{0.55}$Sr$_{0.45}$MnO$_{3}$ show that the magnetization decreases with increasing temperature $T$ and undergoes a very sharp phase transition to the paramagnetic phase. The sharp…
Mixed-halide based hybrid perovskite semiconductors have attracted tremendous attention as a promising candidate for high efficient photovoltaic and light-emitting devices. However, these advanced perovskite materials may undergo phase…
This work is aimed to study mixed-cation (hybrid methyl ammonium plus inorganic cations) halide perovskites using first principles Density Functional Theory (DFT) formalism in order to find their potential applications in perovskite based…
Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…
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…
The crystal structure of CH3NH3PbBr3 perovskite has been investigated under high-pressure by synchrotron-based powder X-ray diffraction. We found that after the previously reported phase transitions in CH3NH3PbBr3 (Pm-3m->Im-3->Pmn21),…
Provided is a comprehensive description of a band gap thermodynamic model, which predicts and explains key features of photosegregation in lead-based, mixed-halide perovskites. The model provides a prescription for illustrating halide…
Organic-inorganic hybrid perovskites such as methylammonium lead iodide (CH3NH3PbI3) are game-changing semiconductors for solar cells and light-emitting devices owing to their exceptionally long carrier lifetime and diffusion length.…
We consider the phase separation in an asymmetrically charged lipid bilayer membrane consisting of neutral and negatively charged lipids that are in contact with in/out ionic solutions having different ionic strengths. The two asymmetric…
The spin degree of freedom of charge carriers in halide-perovskite semiconductors can be highly useful for information photonics applications. The Faraday effect is known to be the best indicator of paramagnetism of the material and of the…
Perovskite solar cells have drawn much attention in recent years, owing to its world-record setting photovoltaic performances. Despite its promising use in tandem applications and flexible devices, its practicality is still limited by its…
Despite the tremendous interest in halide perovskites in solar cells, the reason that the all-inorganic perovskite CsPbI$_3$ is unstable at room temperature remains mysterious. Here single-crystal X-ray diffraction and powder pair…
Hybrid organolead perovskites (HOP) have started to establish themselves in the field of photovoltaics, mainly due to their great optoelectronic properties and steadily improving solar cell efficiency. Study of the lattice dynamics is key…
The deformation properties within the $^{98-106}$Ru even-even isotopic chain, are investigated by means of the Covariant Density Functional Theory with a Density-Dependent Point-Coupling X parametrization. The considered nuclei are found to…
New blends of simply synthesized quasi two-dimensional (quasi-2D) hydrophobic perovskite semiconductors, employed in high performance light emitting diodes (LEDs) which function due to excitonic energy transfer effects, are reported. These…
We present an \textit{ab initio} molecular dynamics study of the temperature-induced phases of methylammonium lead bromide (MAPbBr$_3$). We confirm that the low-temperature phase is not ferroelectric, and rule out the existence of any…
Lead halide perovskites (APbX$_3$) offer tunable optoelectronic properties but feature an intricate phase-stability landscape. Here we employ on-the-fly data collection and an equivariant message-passing neural-network potential to perform…