Optoelectronic Evolution in Halogen-Doped Organic–Inorganic Halide Perovskites: A First-Principles Analysis
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Abstract:
Cl, Br, and I are elements in the halogen family, and are often used as dopants in semiconductors. When employed as dopants, these halogens can significantly modify the optoelectronic properties of materials. From the perspective of halogen doping, we have successfully achieved the stabilization of crystal structures in CH3NH3PbX3, CH3NH3PbI3-xClx, CH3NH3PbI3-xBrx, and CH3NH3PbBr3-xClx, which are organic-inorganic hybrid perovskites. Utilizing first-principles density functional theory calculations with the CASTEP module, we investigated the optoelectronic properties of these structures by simulations. According to the calculations, a smaller difference in electronegativity between different halogens in doped structures can result in smoother energy bands, especially in CH3NH3PbI3-xBrx and CH3NH3PbBr3-xClx. The PDOS of the Cl-3p orbitals undergoes a shift along the energy axis as a result of variances in electronegativity levels. The optoelectronic performance, carrier mobility, and structural stability of the CH3NH3PbBr3-xClx system are superior to other systems like CH3NH3PbX3. Among many materials considered, CH3NH3PbBr2Cl exhibits higher carrier mobility and a relatively narrower bandgap, making it a more suitable material for the absorption layer in solar cells. This study provides valuable insights into the methodology employed for the selection of specific types, quantities, and positions of halogens for further research on halogen doping.Keywords:
Organic semiconductor
Acceptor
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Caesium
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Halides of the Group I and II metals are dissociated in microwave discharges to metals and halogens, and to unstable monohalides (which disproportionate to metals and dihalides) and halogens, respectively. Inert gases may be used as carriers, and if H2 is employed hydrogen halides instead of halogens result. Up to 70% yields of metal have been obtained. Group III and rare earth halides give metals in good yields only when hydrogen is present, probably via disproportionation of lower halides. The apparatus is described briefly. Relative reaction rates for the lithium group compounds are given and the effect of power, partial pressure of halide, and pressure of carrier gas are shown.
Metal halides
Hydrogen halide
Inert
Inert gas
Halocarbon
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Studies of X–Ni–C6F4I⋯X–Ni–C6F4I halogen-bonded networks reveal pronounced differences between fluoride (X = F) and other halides: the 19F-MAS NMR spectrum is a sensitive probe of the halogen bond.
Halogen bond
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Nine perfluoroacyl fluorides underwent halogen exchange when treated with anhydrous lithium halides to give acyl chlorides, bromides and iodides in high yields. The temperature dependence of this reaction is described. In the reaction with perfluorodiacyl fluoride, the diacyl halides possessing different acyl halide-groups were also produced. Of the alkaline metal salts used halogen exchange was successful only with lithium salts because of the interaction between lithium and fluorine.
Anhydrous
Metal halides
Lithium fluoride
Fluorine
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Organolead-halide-perovskite-based solar cells have recently received significant attention due to their excellent photovoltaic performance and low cost. The general formula of this perovskite light harvester is RPbX3, where R and X stand for a monovalent organic cation and halide anion, respectively. Structures of the perovskite solar cell are designed based on the function of the perovskite. Organolead halide perovskites can be used either as sensitizers or n- or p-type light harvesters. Rapid progress has been made over the past year since the first report on long-term, durable, 9.7% efficiency perovskite solar cells based on CH3NH3PbI3-sensitized TiO2 in 2012. As a result, power conversion efficiencies as high as 16% have been achieved. Further improvement is expected from this material in terms of understanding charge accumulation and transport properties. Organolead halide perovskite is now regarded as a promising solar cell material, opening new horizons in solar cell research.
Perovskite solar cell
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The reactions of some halogens, interhalogens, and related compounds with the tetra-alkylammonium halides in liquid hydrogen chloride have been investigated. In general, polyhalide ions were formed. The reactions were followed conductometrically.
Hydrogen chloride
Hydrogen halide
Halocarbon
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Chiral, ditopic, bis-iodinated molecules can form helical networks due to halogen bonding interactions when co-crystallised with halide tetraalkylammonium salts.
Halogen bond
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