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
2021 ◽  
Author(s):  
Jarad Mason ◽  
Jinyoung Seo ◽  
Ryan McGillicuddy ◽  
Adam Slavney ◽  
Selena Zhang ◽  
...  

Abstract Nearly 4,400 TWh of electricity—20% of the total consumed in the world—is used each year by refrigerators, air conditioners, and heat pumps for cooling. In addition to the 2.3 Gt of carbon dioxide emitted during the generation of this electricity, the vapor-compression-based devices that provided the bulk of this cooling emitted fluorocarbon refrigerants with a global warming potential equivalent to 1.5 Gt of carbon dioxide into the atmosphere. With population and economic growth expected to dramatically increase over the next several decades, the development of alternative cooling technologies with improved efficiency and reduced emissions will be critical to meeting global cooling needs in a more sustainable fashion. Barocaloric materials, which undergo thermal changes in response to applied hydrostatic pressure, offer the potential for solid-state cooling with high energy efficiency and zero direct emissions, as well as faster start-up times, quieter operation, greater amenability to miniaturization, and better recyclability than conventional vapor-compression systems. Efficient barocaloric cooling requires materials that undergo reversible phase transitions with large entropy changes, high sensitivity to hydrostatic pressure, and minimal hysteresis, the combination of which has been challenging to achieve in existing barocaloric materials. Here, we report a new mechanism for achieving colossal barocaloric effects near ambient temperature that exploits the large volume and conformational entropy changes of hydrocarbon chain-melting transitions within two-dimensional metal–halide perovskites. Significantly, we show how the confined nature of these order–disorder phase transitions and the synthetic tunability of layered perovskites can be leveraged to reduce phase transition hysteresis through careful control over the inorganic–organic interface. The combination of ultralow hysteresis (< 1.5 K) and high barocaloric coefficients (> 20 K/kbar) leads to large reversible isothermal entropy changes (> 200 J/kg•K) at record-low pressures (< 300 bar). We anticipate that these results will help facilitate the development of barocaloric cooling technologies and further inspire new materials and mechanisms for efficient solid-state cooling.


Author(s):  
Michel De Keersmaecker ◽  
Neal R Armstrong ◽  
Erin L Ratcliff

Electrochemical methodologies are routinely used to determine energetics and defect density in semiconductor materials under operando conditions. For metal halide perovskites, electrochemical methods are restricted to a limited group of...


Author(s):  
Clayton J. Dahlman ◽  
Dominik J. Kubicki ◽  
G. N. Manjunatha Reddy

Metal halide perovskites (MHPs) are promising light harvesting and emitting materials that have enabled solar energy conversion efficiencies of over 25% in solution-processed single-junction cells, and found applications in flexible...


Author(s):  
Eduardo Aznar ◽  
Ivan Sanchez-Alarcon ◽  
ananthakumar soosaimanickam ◽  
Pedro Javier Rodríguez Cantó ◽  
Francisco Perez-Pla ◽  
...  

Chemical sensors based on metal halide perovskites have recently attracted tremendous interest because of their excellent photophysical properties. In this work, we report the synthesis of a solid-state luminescent gas...


2020 ◽  
Vol 8 (23) ◽  
pp. 11824-11836 ◽  
Author(s):  
Salvador R. G. Balestra ◽  
Jose Manuel Vicent-Luna ◽  
Sofia Calero ◽  
Shuxia Tao ◽  
Juan A. Anta

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.


2017 ◽  
Vol 20 (8) ◽  
pp. 413-424 ◽  
Author(s):  
Sampson Adjokatse ◽  
Hong-Hua Fang ◽  
Maria Antonietta Loi

Author(s):  
Lintao Wang ◽  
Zhuang zhuang Ma ◽  
Fei Zhang ◽  
Meng Wang ◽  
Xu Chen ◽  
...  

As a newly-emerging candidate for solid-state phosphors, metal-halide perovskites have attracted intensive attention in the field of white light-emitting devices (WLEDs) recently. However, their further commercial applications are severely hampered...


2019 ◽  
Author(s):  
Subhajit Bhattacharjee ◽  
Sonu Pratap Chaudhary ◽  
Sayan Bhattacharyya

<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>


2019 ◽  
Author(s):  
Mykhailo Sytnyk ◽  
Ole Lytken ◽  
Tim Freund ◽  
Wolfgang Heiss ◽  
Christina Harreiss ◽  
...  

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