Science is essential to achieve the Sustainable Development Goals implemented in the European Agenda 2030 towards the use of sustainable and clean energy. Solar energy, as the cleanest and the largest exploitable resource of energy, can potentially meet the growing requirements for the whole world’s energy needs beyond fossil fuels. Halide perovskite solar cells (PSCs) are considered as one of the most promising candidates for the next generation solar cells as their power conversion eciency (PCE) has rapidly increased up to 25.2%. With the goal to boost their commercialization, Fullerenes and derivatives have been introduced in PSC devices to improve the stability, suppress the hysteresis, and reduce the high temperatures commonly used to fabricate these devices. Developing novel fullerene derivatives for improving further the PCE and stability of PSCs is still highly desirable yet challenging. Nevertheless, it is not extensively explored the role of fullerene derivatives in PSC devices and it is still not thoroughly investigated how binding groups of fullerenes interact with perovskite surface and their influence in the electron mobility. In this project, the state-of-the-art computational chemistry will be used to understand the fullerene-perovskite interactions with the goal to rationally design new fullerene derivatives to improve the stability and efficiency of PSC devices. Density functional calculations will be employed to investigate the fullerene orientation on perovskite surfaces, binding energy, bandgap, the exciton delocalization and charge transfer in the fullerene-perovskite complexes in order to establish descriptors and correlations with the experimental data. The descriptors will be used to predict the preferred functionalization of fullerenes in order to conscientiously design the fullerene derivatives for PSC devices in order to take a step forward towards the future commercialization of these low-cost solar cell devices.