Improving Photovoltaic Stability and Performance of Perovskite Solar Cells by Molecular Interface Engineering

摘要

Interface engineering in perovskite solar cells (PSCs) plays a key role in achieving high-power conversion efficiency (PCE, ri) by suppressing electron hole recombination and facilitating carrier injection. Here we adopt a hydrophobic molecule, 1-donecyl mercaptan (NDM), to modify the interface between MAPbI(3) and a hole transport layer (HTL). As a result, an improved PCE of PSCs from 12.75% (pristine MAPbI(3)) to 15.04% (modified MAPbI3 with NDM) is achieved, along with long-term antimoisture characteristics. First-principles simulations unravel an enhanced driving force for hole injection from MAPbI3 to the HTL upon NDM adsorption, providing atomic-scale insights into the improved PCE. The combined experiment and simulation efforts offer a simple but effective molecular approach to fabricate PSCs with a higher PCE and better moisture tolerance.