References of "De Angelis, Filippo"
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See detailTuning halide perovskite energy levels
Canil, Laura; Cramer, Tobias; Fraboni, Beatrice et al

in Energy and Environmental Science (2020)

Solar energy is playing a significant role in the development of a world powered by clean energy sources. In this context, halide perovskite solar cells (PSCs) are considered one of the most promising ... [more ▼]

Solar energy is playing a significant role in the development of a world powered by clean energy sources. In this context, halide perovskite solar cells (PSCs) are considered one of the most promising research lines thanks to their high efficiencies and flexibility, combined with an easy and cheap fabrication process. The possibility of combining different materials and compositions is an excellent advantage of PSCs. However, still, a big limit is posed by the need for a proper energy level alignment between the layers of materials comprising devices. Therefore, it is of utmost interest to develop methods allowing to tune the energy levels of the different materials. In semiconductors physics, a common technique to achieve this purpose is to functionalize the surface of the materials with dipolar molecules. Nevertheless, this has been rarely applied to perovskites because of the highly rough surface of the films. In this study, we show that it is possible to use this technique in hybrid organic–inorganic perovskite semiconductors systematically and tune the direction and magnitude of the shift by controlling the deposition process. These findings offer a toolbox to simplify the application of halide perovskites in optoelectronic devices. [less ▲]

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See detailInterface Electrostatics of Solid-State Dye-Sensitized Solar Cells: A Joint Drift-Diffusion and Density Functional Theory Study
Singh, Ajay UL; Radicchi, Eros; Fantacci, Simona et al

in The Journal of Physical Chemistry C (2019)

Dye-sensitized solar cells (DSCs) have gained great attention in recent years due to their low-cost fabrication, flexibility, and high power conversion efficiency. In a DSC, due to interfaces between the ... [more ▼]

Dye-sensitized solar cells (DSCs) have gained great attention in recent years due to their low-cost fabrication, flexibility, and high power conversion efficiency. In a DSC, due to interfaces between the dye and the chargetransport materials, the interface electrostatics becomes a key factor determining the overall performance of the cell. Liquid-electrolyte-based DSCs suffer from low stability, electrolyte leakage, and, in some cases, electrode corrosion. Replacing liquid electrolyte with a solid semiconducting material leads to poor interfacial contacts, hence the interface electrostatics becomes one of the limiting factors. In this work, we present a drift-diffusion and density functional theory (DFT) study of solid-state DSCs to investigate the electrostatics at the TiO2/organic dye/Spiro-OMeTAD interface and its impact on the adsorbed dye energy levels, its absorption spectrum, and the related charge injection. In our three-dimensional drift-diffusion model, we solve a set of drift-diffusion equations coupled to Poisson equation for electrons, holes, doping impurities, and interface traps simultaneously. After that, we use first-principles DFT modeling of dye-sensitized interfaces in the presence of the calculated electric fields. We find that interface traps located below the conduction band edge of mesoporous TiO2 influence the accumulation of photogenerated holes and built-in electric field near the interface. The built-in electric field leads to change in the energetics at the dye/TiO2 interface, leading to poor charge injection from excited dye into TiO2. The simulations were carried out for different electronic trap densities in TiO2 and different doping levels in the Spiro-OMeTAD hole-transport layer. This study helps to a better understanding of the interface electrostatics and its role in the charge injection mechanism of solid-state DSCs. [less ▲]

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