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In addition to this, lead-halide perovskite nanocrystals remain bright emitters when the size of the nanocrystal imposes only weak quantum confinement. [ 7 ] [ 8 ] This enables the production of nanocrystals that exhibit narrow emission linewidths regardless of their polydispersity .
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.
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 ...
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.
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: Lead(II) fluoride
Perovskite (pronunciation: / p ə ˈ r ɒ v s k aɪ t /) is a calcium titanium oxide mineral composed of calcium titanate (chemical formula Ca Ti O 3).Its name is also applied to the class of compounds which have the same type of crystal structure as CaTiO 3, known as the perovskite structure, which has a general chemical formula A 2+ B 4+ (X 2−) 3. [6]
Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT). [1] ADF was first developed in the early seventies by the group of E. J. Baerends from the Vrije Universiteit in Amsterdam, and by the group of T. Ziegler from the University of Calgary.
The linearized augmented-plane-wave method (LAPW) is an implementation of Kohn-Sham density functional theory (DFT) adapted to periodic materials. [1] [2] [3] It typically goes along with the treatment of both valence and core electrons on the same footing in the context of DFT and the treatment of the full potential and charge density without any shape approximation.