Analyzing defects and interfaces in molecular materials for solar energy capture

Many modern technologies employ chemical systems with critical component(s) in the solid state. As such, developing analytical methodologies for structural characterization of solids is crucial not only for quality control in material manufacturing, but also for future technological advancements through rational material design, which necessitates a detailed characterization of the structural features that confer desirable properties that improve their functional performance. In this regard, our work focuses on evaluating and developing methodologies for the (quantitative) characterization of defects and surface features that are crucial for charge transport/transfer but are not easily analyzed by bulk-averaged methods. Specifically, we focus on developing analytical methods for two molecular materials with potential applicability for utilizing solar energy: 1) the graphitic carbon nitride family of materials, the defects of which are thought to underpin their photocatalytic reactivity,¹ and 2) hole-transport molecules that are interfaced with organic halide perovskite in solar cells² that could achieve highly efficient photon-to-electron conversion. This presentation will showcase our analytical approach to characterizing the defects and interfaces of these two chemical systems and provide a critical comparison with the methods commonly employed in the literature.³ Insights into structure-property-function relationships elucidated from our analytical methods will be discussed in the context of rational molecular design for enhancing solar energy utilization.