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Recently, it was experimentally shown that the performance and thermalstability of the perovskite MAPbI$_3$ were improved upon the adsorption of amolecular layer of caffeine. In this work, we used a hybrid methodology thatcombines Uncoupled Monte Carlo (UMC) and Density Functional Theory (DFT)simulations to carry out a detailed and comprehensive study of the adsorptionmechanism of a caffeine molecule on the surface of MAPbI$_3$. Our resultsshowed that the adsorption distance and energy of a caffeine molecule on theMAPbI$_3$ surface are 2.0 \r{A} and -0.3 eV, respectively. Thecaffeine/MAPbI$_3$ complex presents a direct bandgap of 2.38 eV with two flatintragap bands distanced 1.15 and 2.18 eV from the top of valence bands.Although the energy band levels are not significantly shifted by the presenceof caffeine, the interaction MAPbI$_3$/perovskite is enough to affect thebands' dispersion, particularly the conduction bands.

On the Adsorption Mechanism of Caffeine on MAPbI3 Perovskite Surfaces: A Combined UMC--DFT Study