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The hybrid halide perovskites MAPbI$_{3}$, MAPbI$_{2.94}$Cl$_{0.06}$, and MAPbCl$_{3}$ (MA - methylammonium) have been investigated using inelastic and quasielastic neutron scattering (QENS) with the aim of elucidating the impact of…
Point defects in metal halide perovskites play a critical role in determining their properties and optoelectronic performance; however, many open questions remain unanswered. In this work, we apply impedance spectroscopy and deep-level…
The low ionization energy of an $A$ site molecule is a very important factor, which determines the thermodynamical stability of $A$PbI$_3$ hybrid halide perovskites, while the size of the molecule governs the stable phase at room…
In the ongoing intense quest to increase the photoconversion efficiencies of lead halide perovskites, it has become evident that optimizing the morphology of the material is essential to achieve high peformance. Despite the fact that…
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…
Methylammonium lead triiodide perovskite (MAPbI3) semiconductor displays outstanding photovoltaic and light emitting properties. We address the unique behavior in which a bias voltage can be used to switch on and off the luminescence of a…
Focused ion beam (FIB) techniques have been frequently used to section metal-halide perovskites for microstructural investigations. However, the ion beams directly irradiated to the sample surface may alter the properties far different from…
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…
Defects in halide perovskites play an essential role in determining the efficiency and stability of the resulting optoelectronic devices. Here, we present a systematic study of intrinsic point defects in six primary metal halide…
Perovskite solar cells with record power conversion efficiency are fabricated by alloying both hybrid and fully inorganic compounds. While the basic electronic properties of the hybrid perovskites are now well understood, key electronic…
Single crystals of the methylammonium (MA) lead halides MAPbI3, MAPbBr3, and MAPbCl3 have been investigated using infrared spectroscopy with the aim of analyzing structural and dynamical aspects of processes that enable the ordering of the…
The defect tolerance nature of organic-inorganic hybrid perovskite is reflected from its stupendous growth in photovoltaic performances. The presence of lattice defect can manipulate or even gives rise to some exceptional properties which…
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…
Here we develop a microscopic approach aimed at the description of a suite of physical effects related to carrier transport in, and the optical properties of, halide perovskites. Our theory is based on the description of the nuclear…
Hybrid organic-inorganic halide perovskites for photovoltaics have attracted research interest due to their unique material properties, but suffered from poor material stability. In this work, we investigated the surface phase diagrams of…
Two-dimensional (2D) halide perovskites (HPs) are promising materials for various optoelectronic applications, yet a comprehensive understanding of their dynamics is still elusive. Here, we offer insight into the dynamics of prototypical 2D…
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modelling. These `plastic crystals' feature dynamic processes across multiple length-scales and time-scales, which include: (i)…
Using density functional theory, we investigate systematically mixed MA(Pb:Sn)X3 perovskites, where MA is CH3NH3+, and X is Cl, Br, or I. Ab initio calculations of the orthorhombic, tetragonal, and cubic perovskite phases show that the…
Mixed-anion mixed-cation perovskites with (FAPbI$_3$)$_{1-x}$(MAPbBr$_3$)$_x$ composition have allowed record efficiencies in photovoltaic solar cells, but their atomic-scale behaviour is not well understood yet, in part because their…
We investigate photoluminescence (PL) transitions of MAPbX$_{3}$ (X = I, Br and Cl) organic-inorganic hybrid perovskite single crystals under magnetic fields of up to 60 T. In these materials, sharp free-exciton transition peaks emerge at a…