Several Triazine-Based Small Molecules Assisted in the Preparation of High-Performance and Stable Perovskite Solar Cells by Trap Passivation and Heterojunction Engineering

The functional group is the main body in modifying the perovskite film, and different functional groups lead to different modification effects. Here, several conjugated triazine-based small molecules such as melamine (Cy-NH2), cyanuric acid (Cy-OH), cyanuric fluoride (Cy-F), cyanuric chloride (Cy-Cl), and thiocyanuric acid (Cy-SH) are used to modify perovskite films by mixing in antisolvent. The crystallizations of perovskites are optimized by these molecules, and the perovskite films with low trap density are obtained by forming Lewis adducts with these molecules (Pb2+ and electron-donating groups including −NH2, C═N–, and C═O; I– and electron-withdrawing groups including F, Cl, N–H, and O–H). Especially for the Cy-F and Cy-Cl, the heterojunction structure is formed in the perovskite layer by p-type modification, which is conducive to charge transfer and collection in PSCs. Compared with that of control devices, the performance of devices with trap passivation and heterojunction engineering is obviously improved from 18.49 to 20.71% for MAPbI3 and 19.27 to 21.11% for FA0.85Cs0.15PbI3. Notably, the excellent moisture (retaining 67%, RH: 50% for 20 days) and thermal (retaining 64%, 85 °C for 72 h) stability of PSCs are obtained by a kind of second modification (Cy-F/Cy-SH)─spin-coating a few Cy-SH on the Cy-F-modified perovskite film surface. It also reduces Pb pollution because Cy-SH is a highly potent chelating agent. Therefore, this work also provides an effective method to obtain high-performance, stable, and low-lead pollution PSCs, combining trap passivation, heterojunction engineering, and surface treatment.