Metal-halide perovskites have revolutionized the scenario of emerging photovoltaic technologies. With the fastest efficiency rise ever observed for a PV technology, solar cells based on lead-halide perovskites are gearing-up for a forthcoming market inception. While most of the success of perovskite solar cells is intimately connected to the surprising properties of the lead-halide materials, e.g. MAPbI3, interfaces with hole and electron selective contacts play a significant role in device efficiency and stability. Here we describe the results of an integrated first-principles computational analysis of relevant interfaces in perovskite solar cells, highlighting the critical requirements and possible engineering strategies underlying efficient charge collection at selective contacts. The use of tailored hole transporting materials with improved compatibility with the perovskite surface may lie at the heart of fabrication of stable and economically viable devices. The interface with the electron selective layer, i.e. TiO2, is critical both for charge collection and stability, with defects accumulating at this interface. Possible remedying strategies based on 2D/3D perovskite interfacing at the electrons elective contact is proposed as a way of stabilizing this interface and the overall device.

Modeling materials and interfaces in metal-halide perovskite solar cells

256th National Meeting (2018)

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