When processed in solution, Hybrid Organic–Inorganic Perovskite (HOIP)–based solar cells, provide a unique cost-advantage over existing solar cell technologies. However, the morphology of the final crystal film is known to be heavily influenced by solvent selection – and these effects remain poorly understood. Studying the nucleation and early stage growth of these materials in solution would provide much needed insight into the effect of solvents on final film morphology. Molecular simulation models and techniques have a significant role to play in this endeavour by uncovering the solvent–solute interactions influencing the formation of moieties that will ultimately nucleate and grow into thin films. Our lab generates models that are capable of accurately predicting the efficacy of certain solvents in the solution processing of lead iodide perovskites. We utilize these models and machine learning techniques, especially BO,  to develop a comprehensive understanding of solvent influence on thin film growth.

Primary Researchers:

Dr. Paulette Clancy 

Department Head, Chemical & Biomolecular Engineering

[email protected]

 

 

 

 

 

We explore the use of machine learning methods in molecular simulations. We develop techniques and tools for spatially-resolved fingerprinting (process of transforming Cartesian coordinates into representations suitable for machine learning studies) and how to leverage them for property predictions. We have a number of current research projects that extend our machine learning algorithm development to methods which combine atomistic Molecular Dynamics (MD) and Bayesian optimization (BO) to predict, for example,  the polymorphic single crystal structures crystals of a p-type (hole donor) organic semiconductor (BTBT variants). Finding the optimal energy structures is non-intuitive, but, with BO, it is possible to significantly accelerate the pace of materials discovery because it allows us to predict new designs based on previously tested designs without having to run time-consuming and expensive molecular simulations. This novel approach aims to improve the effectiveness of material informatics in designing next-generation multi-functional semiconducting nano-crystals with pre-chosen properties.

Primary Researchers:

Dr. Paulette Clancy 

Department Head, Chemical & Biomolecular Engineering

[email protected]