相关论文: Hybrid nano-domain structures of organic-inorganic…
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…
Empirical A-site cation substitution has advanced the stability and efficiency of hybrid organic-inorganic lead halide perovskites solar cells and the functionality of X-ray detectors. Yet, the fundamental mechanisms underpinning their…
Hybrid organic-inorganic perovskites (HOIP) have emerged in recent years as highly promising semiconducting materials for a wide range of optoelectronic and energy applications. Nevertheless, the rotational dynamics of the organic…
A rotating organic cation and a dynamically disordered soft inorganic cage are the hallmark features of hybrid organic-inorganic lead-halide perovskites. Understanding the interplay between these two subsystems is a challenging problem but…
Hybrid halide perovskite semiconductors exhibit complex, dynamical disorder while also harboring properties ideal for optoelectronic applications that include photovoltaics. However, these materials are structurally and compositionally…
Organic-inorganic coupling in the hybrid lead-halide perovskite is a central issue in rationalizing the outstanding photovoltaic performance of these emerging materials. Here we compare and contrast the evolution of structure and dynamics…
Hybrid organic-inorganic perovskites are famous for the diversity of their chemical compositions, phases and phase transitions, and associated physical properties. We use a combination of experimental and computational techniques to reveal…
We have studied the prototype hybrid organic-inorganic perovskite CH3NH3PbI3 and its three close relatives, CH3NH3SnI3, CH3NH3PbCl3 and CsPbI3, using relativistic density function theory. The long-range van der Waals (vdW) interactions were…
Two-dimensional hybrid organic-inorganic perovskites (HOIPs) have emerged as promising materials for light-emitting diode applications. In this study, by using time-of-flight neutron spectroscopy we identified and quantitatively separated…
We investigate the impact of various levels of approximation in density functional theory calculations for the structural and binding properties of the prototypical halide perovskite MAPbI$_3$. Specifically, we test how the inclusion of…
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…
The low frequency lattice vibrations and relaxations are investigated in single crystals of the four 3D hybrid organolead perovskites, MAPbBr$_3$, FAPbBr$_3$, MAPbI$_3$, and $\alpha$-FAPbI$_3$, at the Brillouin zone center using Raman and…
Metal halide perovskites are multifunctional semiconductors with tunable structures and properties. They are highly dynamic crystals with complex octahedral tilting patterns and strongly anharmonic atomic behaviour. In the higher…
Hybrid lead-halide perovskites have emerged as an excellent class of photovoltaic materials. Recent reports suggest that the organic molecular cation is responsible for local polar fluctuations that inhibit carrier recombination. We combine…
Determining the finite temperature structure of the hybrid perovskite MAPbI3 is a challenge for both experimental and theoretical methods. A very powerful computational method that can resolve the atomic structure is molecular dynamics…
Hybrid lead halide perovskites (LHPs) are a class of semiconductor with novel properties that are distinctively governed by structural fluctuations. Diffraction experiments sensitive to average, long-range order reveal a cubic structure in…
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…
Halide perovskites are known for their rich phase diagram and superior performance in diverse optoelectronics applications. The latter property is often attributed to the long electron-hole recombination time, whose underlying physical…
Organolead halide perovskites are a family of hybrid organic-inorganic compounds whose remarkable optoelectronic properties have been under intensive scrutiny in recent years. Here we use inelastic X-ray scattering to study low-energy…
Lead-halide organic-inorganic perovskites consist of an inorganic host framework with an organic molecule occupying the interstitial space. The structure and dynamics of these materials have been heavily studied recently due to interest in…