Experimental and Computational Analysis of Perovskite–Hole-Transport-Layer Interfaces: a Case Study in Carbazole-based Hole Transport Molecules

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Chinese explanation / 中文解读

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Original abstract

Designing hole-transport molecules (HTMs) having strong interactions with the surface of organic lead halide perovskite is one route to enhancing the efficiency of this photovoltaic technology, although a lack of experimental methodologies for quantifying such interactions impedes progress in this direction. Here, using a series of structurally resolved carbazole-based HTMs with various functional groups differing in polarity/ionicity, we developed an analytical framework based on complementary spectroscopies to quantify the adsorption interactions between these HTMs and the perovskite surface. We demonstrated that increasing the polarity/cationicity of the functional group (i.e. –NH 2 /–NH 3 + ) appended to the HTM increased the amount adsorbed onto the perovskite surface, which is attributed to stronger HTM–perovskite interactions. Computational simulations by density functional theory not only yielded adsorption free energies consistent with these experimental results, but also revealed the intermolecular bonds formed between the polar/cationic moieties and the perovskite surface that conferred strong adsorptive interactions, which appear to benefit open-circuit voltage and short-circuit current in preliminary evaluations of solar cells fabricated with these carbazole-based HTMs. These results demonstrate that judicious functionalization for strong HTM-perovskite interactions, quantifiable by the analytical approach presented herein, could be a promising route towards enhancing the performance of perovskite solar cells.

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