scholarly journals Efficient modelling of ion structure and dynamics in inorganic metal halide perovskites

2020 ◽  
Vol 8 (23) ◽  
pp. 11824-11836 ◽  
Author(s):  
Salvador R. G. Balestra ◽  
Jose Manuel Vicent-Luna ◽  
Sofia Calero ◽  
Shuxia Tao ◽  
Juan A. Anta
Keyword(s):  
Genetic Algorithm ◽  
Force Field ◽  
Lattice Dynamics ◽  
Reference Data ◽  
Metal Halide ◽  
Quantum Calculations ◽  
Ion Structure ◽  
Structure And Dynamics ◽  
Halide Perovskites

Inorganic metal halide perovskites are nowadays one of the most studied semiconductors. Using quantum calculations as reference data, we have employed a genetic algorithm to develop a force field to study ion migrations and lattice dynamics.

Evaluation of the AMOEBA force field for simulating metal halide perovskites in the solid state and in solution

2020 ◽  
Vol 152 (2) ◽  
pp. 024117
Author(s):  
P. V. G. M. Rathnayake ◽  
Stefano Bernardi ◽  
Asaph Widmer-Cooper
Keyword(s):  
Solid State ◽  
Force Field ◽  
Metal Halide ◽  
Halide Perovskites ◽  
Amoeba Force Field

Coarse graining of force fields for metal–organic frameworks

2016 ◽  
Vol 45 (10) ◽  
pp. 4370-4379 ◽  
Author(s):  
Johannes P. Dürholt ◽  
Raimondas Galvelis ◽  
Rochus Schmid
Keyword(s):  
Genetic Algorithm ◽  
Quantum Mechanic ◽  
Force Field ◽  
Reference Data ◽  
Metal Organic Frameworks ◽  
Coarse Graining ◽  
Coarse Grained ◽  
Optimization Approach ◽  
Metal Organic ◽  
Force Field Parameters

We have adapted our genetic algorithm based optimization approach, originally developed to generate force field parameters from quantum mechanic reference data, to derive a first coarse grained force field for a MOF, taking the atomistic MOF-FF as a reference.

Lead-Free Metal Halide Perovskite Nanocrystals for Photocatalysis in Water

2019 ◽  
Author(s):  
Subhajit Bhattacharjee ◽  
Sonu Pratap Chaudhary ◽  
Sayan Bhattacharyya
Keyword(s):  
Charge Carrier ◽  
Wide Spectrum ◽  
Real Life ◽  
Metal Halide ◽  
Lead Free ◽  
Water Medium ◽  
Type I ◽  
Type Ii ◽  
Perovskite Layer ◽  
Halide Perovskites

<p>Metal halide perovskites with high absorption coefficient, direct generation of free charge carriers, excellent ambipolar charge carrier transport properties, point-defect tolerance, compositional versatility and solution processability are potentially transforming the photovoltaics and optoelectronics industries. However their limited ambient stability, particularly those of iodide perovskites, obscures their use as photocatalysts especially in aqueous medium. In an unprecedented approach we have exploited the photo-absorption property of the less toxic lead-free Cs<sub>3</sub>Bi<sub>2</sub>X<sub>9 </sub>(X = Br, I) nanocrystals (NCs) to catalyse the degradation of water pollutant organic dye, methylene blue (MB) in presence of visible light at room temperature. After providing a proof-of-concept with bromide perovskites in isopropanol, the perovskites are employed as photocatalysts in water medium by designing perovskite/Ag<sub>2</sub>S and perovskite/TiO<sub>2 </sub>composite systems, with Type I (or quasi Type II) and Type II alignments, respectively. Ag<sub>2</sub>S and TiO<sub>2</sub> coatings decelerate penetration of water into the perovskite layer while facilitating charge carrier extraction. With a minimal NC loading, Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub>/Ag<sub>2</sub>S degrades ~90% MB within an hour. Our approach has the potential to unravel the photocatalytic properties of metal halide perovskites for a wide spectrum of real-life applications. </p>

Epitaxial Metal Halide Perovskites by InkJet Printing

2019 ◽  
Author(s):  
Mykhailo Sytnyk ◽  
Ole Lytken ◽  
Tim Freund ◽  
Wolfgang Heiss ◽  
Christina Harreiss ◽  
...  
Keyword(s):  
Inkjet Printing ◽  
Metal Halide ◽  
Halide Perovskites
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