相关论文: Decoupled molecular and inorganic framework dynami…
The mechanical properties of hybrid perovskite materials are important for device flexibility, resistance to fracture, epitaxial growth, surface energetics of quantum dots, and induction or relief of stress in thin films due to thermal…
We report a model describing the molecular orientation disorder in CH3NH3PbI3, solving a classical Hamiltonian parametrised with electronic structure calculations, with the nature of the motions informed by ab-initio molecular dynamics. We…
The optoelectronic properties and ultimately photovoltaic performance of hybrid lead halide perovskites, is inherently related to the dynamics of the organic cations. Here we report on the dynamics of the formamidinium (FA) cation in FAPbX3…
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…
Understanding the formation of lead halide (LH) perovskite solution precursors is crucial to gain insight into the evolution of these materials to thin films for solar cells. Using density-functional theory in conjunction with the…
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…
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds,…
The stability of mixed halide perovskites against phase separation is crucial for their optoelectronic applications, yet difficult to rationalize due to the interplay of enthalpic, configurational, and dynamical effects. Here we present a…
2D organic-inorganic hybrid perovskites (2DHPs) consist of alternating anionic metal-halide and cationic organic layers. They have widely tunable structural and optical properties. We review the role of the organic cation in defining the…
Organic-inorganic hybrid perovskite architecture could serve as a robust platform for materials design to realize functionalities beyond photovoltaic applications. We explore caloric effects in organometal halide perovskites, taking…
Hybrid lead halide perovskites, such as CH$_3$NH$_3$PbX$_3$ (X=I, Br), are direct gap semiconductors that offer many superior optoelectronic properties combined with extremely simple solution-processing fabrication methods. This makes them…
The family of hybrid organic-inorganic lead-halide perovskites are the subject of intense interest for optoelectronic applications, from light-emitting diodes to photovoltaics to X-ray detectors. Due to the inert nature of most organic…
The fabrication of high-quality organic-inorganic hybrid halide perovskite layers is the key prerequisite for the realization of high efficient photon energy harvest and electric energy conversion in their related solar cells. In this…
Metal-halide perovskites are promising materials for future optoelectronic applications. One intriguing property, important for many applications, is the tunability of the band gap via compositional engineering. While experimental reports…
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…
We study the light-absorbing states of the mixed-halide perovskite CH$_{3}$NH$_{3}$PbI$_2$Cl and tri-iodide perovskite CH$_{3}$NH$_{3}$PbI$_3$ with density functional and many-body calculations to explain the desirable photovolatic features…
In hybrid lead halide perovskites, the coupling between photogenerated charges and the ionic degrees of freedom plays a crucial role in defining the intrinsic limit of carrier mobility and lifetime. However, direct investigation of this…
We present a many-body calculation of the band structure and optical spectrum of the layered hybrid organic-inorganic halide perovskites in the Ruddlesden-Popper phase with the general formula A$^{'}_{2}$A$_{n-1}$M$_{n}$X$_{3n+1}$, focusing…
We investigate the structural, electronic and optical properties of mixed bromide-iodide lead perovskite solar cell CH$_3$NH$_3$Pb(I$_{1-x}$Br$_x$)$_3$ by means of the virtual crystal approximation (VCA) within density functional theory…
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…