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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 ...
In computational chemistry, orbital-free density functional theory is a quantum mechanical approach to electronic structure determination which is based on functionals of the electronic density. It is most closely related to the Thomas–Fermi model .
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.
Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.
Ruddlesden-Popper (RP) phases are a type of perovskite structure that consists of two-dimensional perovskite-like slabs interleaved with cations.The general formula of an RP phase is A n+1 B n X 3n+1, where A and B are cations, X is an anion (e.g., oxygen), and n is the number of octahedral layers in the perovskite-like stack. [1]
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:
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]