| Project Detail |
Computational chemistry sheds light on the intricacies of fullerene-perovskite interactions
Carbon has long played a starring role in chemistry and biology thanks to its ability to be functionalised at four different bond sites. More recently, molecules made solely of carbon have entered the spotlight. Fullerenes are relatively large all-carbon molecules (more than 60 carbon atoms) that form closed cages or cylinders. In the last few years, their interactions with perovskites, one of the most promising materials for next-generation solar cells, has received growing attention. Fullerene_PSC will apply advanced computational chemistry methods to significantly enhance understanding of these interactions. It could lead to the rational design of solar cells with record-breaking efficiencies at prices that do not break the bank.
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. |
