Can Machines “Learn” Halide Perovskite Crystal Formation without Accurate Physicochemical Features?

2020 ◽  
Vol 124 (25) ◽  
pp. 13982-13992 ◽  
Author(s):  
Ian M. Pendleton ◽  
Mary K. Caucci ◽  
Michael Tynes ◽  
Aaron Dharna ◽  
Mansoor Ani Najeeb Nellikkal ◽  
...  
Keyword(s):  
Crystal Formation ◽  
Physicochemical Features ◽  
Perovskite Crystal ◽  
Halide Perovskite

scholarly journals Using automated serendipity to discover how trace water promotes and inhibits lead halide perovskite crystal formation

2021 ◽  
Author(s):  
Joshua Schrier ◽  
Philip Nega ◽  
Zhi Li ◽  
Victor Ghosh ◽  
Janak Thapa ◽  
...  
Keyword(s):  
Crystal Formation ◽  
Perovskite Crystal ◽  
Halide Perovskite ◽  
Trace Water ◽  
Lead Halide

scholarly journals Using automated serendipity to discover how trace water promotes and inhibits lead halide perovskite crystal formation

2021 ◽  
Vol 119 (4) ◽  
pp. 041903
Author(s):  
Philip W. Nega ◽  
Zhi Li ◽  
Victor Ghosh ◽  
Janak Thapa ◽  
Shijing Sun ◽  
...  
Keyword(s):  
Crystal Formation ◽  
Perovskite Crystal ◽  
Halide Perovskite ◽  
Trace Water ◽  
Lead Halide

scholarly journals Robot-Accelerated Perovskite Investigation and Discovery (RAPID): 1. Inverse Temperature Crystallization

2019 ◽  
Author(s):  
Zhi Li ◽  
Mansoor Ani Najeeb ◽  
Liana Alves ◽  
Alyssa Sherman ◽  
Peter Cruz Parrilla ◽  
...  
Keyword(s):  
Machine Learning ◽  
Single Crystal ◽  
High Throughput ◽  
Metal Halide ◽  
Crystal Formation ◽  
Inverse Temperature ◽  
High Quality ◽  
Metal Halide Perovskite ◽  
Halide Perovskite ◽  
Temperature Crystallization

Metal halide perovskites are a promising class of materials for next-generation photovoltaic and optoelectronic devices. The discovery and full characterization of new perovskite-derived materials are limited by the difficulty of growing high quality crystals needed for single-crystal X-ray diffraction studies. We present the first automated, high-throughput approach for metal halide perovskite single crystal discovery based on inverse temperature crystallization (ITC) as a means to rapidly identify and optimize synthesis conditions for the formation of high quality single crystals. Using this automated approach, a total of 1928 metal halide perovskite synthesis reactions were conducted using six organic ammonium cations (methylammonium, ethylammonium, n-butylammonium, formamidinium, guanidinium, and acetamidinium), increasing the number of metal halide perovskite materials accessible by ITC syntheses by three and resulting in the formation of a new phase, [C<sub>2</sub>H<sub>7</sub>N<sub>2</sub>][PbI<sub>3</sub>]. This comprehensive dataset allows for a statistical quantification of the total experimental space and of the likelihood of large single crystal formation. Moreover, this dataset enables the construction and evaluation of machine learning models for predicting crystal formation conditions. This work is a proof-of-concept that combining high throughput experimentation and machine learning accelerates and enhances the study of metal halide perovskite crystallization. This approach is designed to be generalizable to different synthetic routes for the acceleration of materials discovery.

Visualization of halide perovskite crystal growth processes by in situ heating WAXS measurements

2021 ◽  
Author(s):  
Yuiga Nakamura ◽  
Naoyuki Shibayama ◽  
Kunihisa Sugimoto
Keyword(s):  
Crystal Growth ◽  
Growth Processes ◽  
Perovskite Crystal ◽  
Crystallization Dynamics ◽  
In Situ Heating ◽  
Halide Perovskite

We observed the crystallization dynamics of halide perovskite crystals (CH3NH3PbI3) by in situ heating WAXS measurements.

scholarly journals Mild water intake orients crystal formation imparting high tolerance on unencapsulated halide perovskite solar cells

2021 ◽  
Vol 2 (4) ◽  
pp. 100395
Author(s):  
Hsin-Hsiang Huang ◽  
Zhiyuan Ma ◽  
Joseph Strzalka ◽  
Yang Ren ◽  
King-Fu Lin ◽  
...  
Keyword(s):  
Solar Cells ◽  
Water Intake ◽  
Perovskite Solar Cells ◽  
Crystal Formation ◽  
High Tolerance ◽  
Halide Perovskite

Theoretical investigations on crystal crosslinking in perovskite solar cells

2018 ◽  
Vol 6 (2) ◽  
pp. 234-241 ◽  
Author(s):  
Lei Zhang ◽  
Lei Xu ◽  
Fengxi Yu ◽  
Jingfa Li
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations ◽  
Theoretical Investigations ◽  
Perovskite Crystal ◽  
Halide Perovskite ◽  
Crosslinking Agents

The mechanisms of halide perovskite crystal crosslinking via molecular crosslinking agents are proposed using first principles calculations.

Excitation Dynamics in Layered Lead Halide Perovskite Crystal Slabs and Microcavities

ACS Photonics ◽  
2020 ◽  
Vol 7 (3) ◽  
pp. 845-852 ◽  
Author(s):  
Kentaro Fujiwara ◽  
Shuai Zhang ◽  
Shun Takahashi ◽  
Limeng Ni ◽  
Akshay Rao ◽  
...  
Keyword(s):  
Perovskite Crystal ◽  
Halide Perovskite ◽  
Lead Halide ◽  
Excitation Dynamics
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