Presentation Information
[25a-22C-1]Exploring Electronic Properties of Carbon Nanoflake-Based Materials for Charge Transport Layers in Perovskite Solar Cells: Insight from Solid-state Modelling
〇Ruicheng Li1, Keisuke Maeda1, Man-Fai Ng2, Keisuke Kameda1, Sergei Manzhos1, Manabu Ihara1 (1.TiTech, 2.IHPC)
Keywords:
carbon nanoflake,perovskite solar cell,computation
One of the biggest challenges in the commercialization of perovskite solar cells (PSC) lies in their device stability. To ensure efficient hole transport, the commonly used hole transporting materials (HTM) often need lithium salt dopants, which are hydrophilic and accumulate moisture in the HTM layer that leads to perovskite degradation, counteracting the purpose of encapsulation and protection. Therefore, the development of dopant-free HTMs has become a key bottleneck in the practical application of PSCs. Carbon nanoflake (CNF) -based materials have been increasingly used in charge transport layers and electrodes of lab-scale PSCs. However, there is still limited insight into their electronic properties as a function of chemical composition, structure, and packing. In this study, we explore the dependence of band alignment and charge transport characteristics on chemical composition and structure of commonly accessible types of CNFs and functional groups using computational approaches. The effect of solid-state packing is evaluated with a combination of density functional theory (DFT) and density functional-based tight binding (DFTB)-based method, and electronic structure level of insight is obtained at scales relevant to experiments.