We are thrilled to announce the publication of our latest research, "Unraveling Differences in the Effects of Ammonium/Amine-Based Additives on the Performance and Stability of Inverted Perovskite Solar Cells," in Small Methods. This study sheds light on how ammonium- and amine-based additives differently influence the efficiency and long-term stability of inverted perovskite solar cells (PVSCs). The work leverages both experimental and computational techniques, particularly density functional theory (DFT) simulations, to provide a deeper understanding of the mechanisms at play.
One of the key aspects of our research is the use of DFT simulations to explain why phenethylamine (PEA) significantly outperforms phenethylammonium iodide (PEA+) in improving PVSCs’ performance and durability. By mapping the electrostatic potential and calculating defect formation energies, our DFT simulations reveal critical insights into the molecular interactions that contribute to the additive's passivation capabilities.
Key simulation-driven findings include:
- Defect Passivation Insights: DFT calculations show that PEA, with its Lewis base properties, increases the formation energy of common defects in perovskite structures, making it more effective at defect passivation than PEA+.
- Water Resistance Mechanism: Our simulations highlight that PEA offers higher resistance to water penetration into the perovskite lattice, with higher barriers for water adsorption and infiltration. This computational insight correlates strongly with experimental findings that demonstrate PEA’s superior moisture stability.
These simulations complement experimental observations, offering a comprehensive view of how molecular interactions drive the superior performance of PEA in perovskite solar cells. This combination of theory and experiment positions PEA as a promising additive for future PVSCs, advancing the stability and efficiency of this emerging solar technology.
For more details, you can access the full publication here.