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Ternary cesium lead halides have multiple stable phases that can be formed; these include CsPbX 3 (perovskite), Cs 4 PbX 6 (so called "zero-dimensional" phase due to disconnected [PbX 6] 4-octahedra), and CsPb 2 X 5. [147] All three phases have been prepared colloidally either by a direct synthesis or via nanocrystal transformations. [148]
They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years.
Methylammonium lead halides (MALHs) are solid compounds with perovskite structure and a chemical formula of [CH 3 NH 3] + Pb 2+ (X −) 3, where X = Cl, Br or I. They have potential applications in solar cells , [ 2 ] lasers , light-emitting diodes , photodetectors , radiation detectors, [ 3 ] [ 4 ] scintillator , [ 5 ] magneto-optical data ...
Crystal structure of CH 3 NH 3 PbX 3 perovskites (X=I, Br and/or Cl). The methylammonium cation (CH 3 NH 3 +) is surrounded by PbX 6 octahedra. [13]The name "perovskite solar cell" is derived from the ABX 3 crystal structure of the absorber materials, referred to as perovskite structure, where A and B are cations and X is an anion.
The basic methodology is density functional theory (DFT), but the code also allows use of post-DFT corrections such as hybrid functionals mixing DFT and Hartree–Fock exchange (e.g. HSE, [3] PBE0 [4] or B3LYP [5]), many-body perturbation theory (the GW method [6]) and dynamical electronic correlations within the random phase approximation (RPA ...
Lead halide refers to any of a group of chemical compounds in which lead is joined to an element from the halide group. Compounds within this group include:
The development of ORCA started in 1997, while Frank Neese was on his PostDoc at Stanford University.Since then the ORCA development went on, following Neese to his stations at the University of Bonn, the Max-Planck-Institute for Chemical Energy Conversion, and finally the Max-Planck-Institut für Kohlenforschung.
The linear free energy constants σ m and σ p indicate that the diazonium group is strongly electron-withdrawing. Thus, the diazonio-substituted phenols and benzoic acids have greatly reduced pK a values compared to their unsubstituted counterparts. The pK a of phenolic proton of 4-hydroxybenzenediazonium is 3.4, [2] versus 9.9