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To accelerate materials discovery, computational methods such as inverse materials design have been proposed to predict the properties of target compounds of interest for specific applications. This in silico process can be used to guide subsequent synthesis and characterization. Inverse design is especially relevant for the field of organic molecules, for which there are nearly infinite synthetic modifications possible. With a target application of UV-absorbing, visibly transparent solar cells in mind, we calculated the orbital and transition energies of over 360 possible coronene derivatives. Our screening, or the constraints we imposed on the calculated series, resulted in the selection of three new derivatives, namely contorted pentabenzocoronene (cPBC), contorted tetrabenzocoronene (cTBC), and contorted tetrabenzofuranylbenzocoronene (cTBFBC) for synthesis and characterization. Our materials characterization found agreement between our calculated and experimental energy values, and through testing of these materials in organic photovoltaic (OPV) devices, we fabricated solar cells with an open-circuit voltage of 1.84 V and an average visible transparency of 88% of the active layer; both quantities exceed previous records for visibly transparent coronene-based solar cells. This work highlights the promise of inverse materials design for future materials discovery, as well as improvements to an exciting application of UV-targeted solar cells. 

Abstract Hybrid organic–inorganic perovskites enable the production of semiconductor devices at low cost from solution processing. Their remarkable structural versatility offers unique and diverse physical properties, leading to their incorporation in a wide variety of applications. One major limitation is the significant negative environmental impact associated with developing perovskite devices; common solvents used in perovskite film deposition are highly toxic, which represents a barrier to the transfer to an industrial setting of the perovskite technology. Here we report on the fabrication and characterisation of the first laser printed organic–inorganic perovskite films. The method is solvent-free, scalable and low-cost, allowing fast deposition over large areas and with minimal material waste. We show that the laser printed perovskite films are crystalline and exhibit electrical properties on par with single crystals, despite the fact that the microstructure consists of randomly oriented crystallites. The toner used during printing is designed for optimal film transfer and the vertical separation of its components results in a segregation of the perovskite film in the middle of the stack, therefore also encapsulating the perovskite layer, a process that yields a remarkable resilience to defect formation upon environmental exposure.