Atomistic modeling on the microstructure of organic functional materials for the energy applications

Abstract

In order to replace fossil fuels with environment-friendly renewable energies, the high-efficiency energy materials and devices have been explored and also research have been conducted to improve stability for commercialization. It is essential to understand the phenomena occurring at the interfaces of solution-processed organic materials, which have merits for mass production, to develop highly efficient and stable energy applications with hierarchical structure. Especially, we are interested in the typical interfaces that can be found in the organic materials for energy applications. In the case of polymer electrolyte membrane fuel cell (PEMFC), we are interested in catalyst layer where the three-phase boundaries are presented. Hole transfer layer of perovskite solar cell are also investigated. In this work, we have modeled multilamellar structure, which is experimentally suggested, using full atomistic molecular dynamics simulations and the morphologically driven transport properties observed in the catalyst layer. In addition, we propose a new hole-transporting materials with improved moisture stability for the perovskite solar cell using quantum mechanics based density functional theory and molecular mechanics based on the classical equation of motions.