Interaction of C with Methylammonium Lead Iodide Perovskite Surfaces: Unveiling the Role of C in Surface Engineering.

Understanding the interaction between fullerene (C) and perovskite surfaces is pivotal for advancing the efficiency and stability of perovskite solar cells. In this study, we investigate the adsorption behavior of C on methylammonium lead iodide (MAPbI) surfaces using periodic density functional theory calculations. We explore various surface terminations and defect configurations to elucidate the influence of surface morphology on the C-perovskite interaction, computing the adsorption energy and transfer of charge.

Excited State Processes in Supramolecular Complexes of Cyclic Dibenzopyrrolopyrrole Isomers with C Fullerene.

An approach to modulating the properties of carbon nanorings by incorporating pyrrolo[3,2-b]pyrrole units is of particular interest due to the combined effect of heteroatom and antiaromatic character on electronic properties. The inclusion of units other than phenylene leads to the formation of stereoisomers. In this work, we computationally study how the spatial orientation of monomeric units in the ring affects the properties of cyclic dibenzopyrrolo[3,2-b]pyrroles and their complexes with C fullerene.

Reactivity of the superhalogen/superalkali ion encapsulating C fullerenes.

The Diels-Alder cycloaddition reaction between 1,3-cyclohexadiene and a series of C fullerenes with encapsulated (super)alkali/(super)halogen species (Li@C, LiF@C, Cl@C, and LiF@C) was explored by means of DFT calculations. The reactivity of the ion encapsulating systems was compared to that of the parent C fullerene. Significant enhancement in reactivity was found for cation-encapsulating Li/LiF@C complexes.