Understanding the reactivity of boron and nitrogen codoped graphene (BNG) under the charged environment is essential in developing Pt-free counter electrode materials in the dye-sensitized solar cells (DSSCs). In this study, we have calculated the I2 molecule adsorption and its dissociation on the negatively charged single-layer and multilayer BNG sheets to elucidate the charge effects on the BNG sheets’ electrocatalytic activity. Compared with Pt, the multilayer BNG sheet can easily achieve the desorption of I* anions at low charge density and thereby further promotes the overall reaction rate of the I3 – reduction under dim light illumination. Also, our photovoltaic experiments of DSSCs with B and N codoped graphene quantum dots (BN-GQDs) support our computational results, which advances high-efficiency DSSCs under the ambient light environment (∼5000 lux).

Developing ambient air and light stable metal halide perovskites could lead to tremendous progress in reducing energy waste and environmental damage through photocatalysis. In this work, we systemically investigated the...

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