Molecular library aims to improve new organic LED development
Molecular library aims to improve new organic LED development lead image
Organic LEDs, or OLEDs, are increasing in popularity. Displays made of OLED pixels have high image quality, can be flexible, and have small power consumption. Selecting organic molecules allows designers to fine-tune properties of OLED pixels, but finding the right molecules can be time consuming and costly.
To help with molecular design, researchers have developed in silico prescreening techniques – or experimental trials done by computer – that can predict which molecular building blocks can deliver needed characteristics. Mondal et al. evaluated several steps in multiscale simulations to determine the accuracy of their material property predictions.
“We hope to inspire confidence in computational material design by assessing a multiscale procedure step-by-step and evaluating a range of material properties,” said coauthor Leanne Paterson. “This is relevant in both academia and industry, shown by our collaborative work with Dr. Falk May from the OLED simulations group at MERCK KGaA in Darmstadt, Germany.”
From their analysis, the authors concluded predictions of glass transition temperatures require further work. They observed that energetic disorder has the greatest impact on the charge carrier mobility for the materials studied. The authors created a publicly available materials library to help guide future material design by streamlining the process of evaluating the properties of new OLED materials.
“A large database of molecular building blocks with force fields and input files will be invaluable for future simulations. It will ultimately help with the swift evaluation of material properties, known as a forward problem,” Paterson said. “Machine learning techniques can then be used to solve the inverse problem and to navigate the chemical compound space using required materials properties as guides.”
Source: “Molecular library of OLED host materials - Evaluating the multiscale simulation workflow,” by Anirban Mondal, Leanne Paterson, Jaeyoung Cho, Kun-Han Lin, Bas van der Zee, Gert-Jan A. H. Wetzelaer, Andrei Stankevych, Alexander Vakhnin, Jang-Joo Kim, Andrey Kadashchuk, Paul W. M. Blom, Falk May, and Denis Andrienko, Chemical Physics Reviews (2021). The article can be accessed at https://doi.org/10.1063/5.0049513 .
