Dye-sensitized Solar Cells (DSCs) have maintained a clear lead in efficiency and stability over competitive hybrid/organic technologies, with top efficiency exceeding 13%. The field has been completely revolutionized in 2012 by the first reports of high efficiency solid-state DSCs based on organohalide perovskites. These materials, used as light-absorbers in DSCs and as light-harvesting andelectron conductor in meso-superstructured solar cells, exceeded 15% efficiency.First-principles modeling has been widely applied to the DSCs field, and more recently to perovskite-based solar cells. The computational design and screening of new materials, with tailored and engineered characteristics for improved device performance and/or stability, has played a major role in advancing the DSCs field. Suitable modeling strategies may also offer a view of the crucial heterointerfaces ruling the device operational mechanism.I will illustrate how the same principles and simulation tools used for DSCs, properly adapted, can be employed in the emerging field of perovskite solar cells. The performance of the proposed simulation toolbox along with the fundamental modeling strategies are presented using selected examples of relevant materials and interfaces, i.e. dyes/perovskites, metal-oxide surfaces/nanoparticles and hole transporters, Figure 1. The recent �perovskite storm� has casted new problems on the playground and launched new challenges for modeling. These are discussed in light of the full exploitation of perovskites for photovoltaic applications. Figure 1. Modeling charge generation in dye-sensitized and perovskite-sensitized TiO2.

New challenges for modeling: From dye-sensitized to perovskite solar cells

248th National Meeting (2014)

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