On the adsorption mechanism of caffeine on MAPbI3 perovskite surfaces: a combined UMC-DFT study
文献情報
Raphael M. Tromer, Ramiro M. dos Santos
Recently, it was experimentally shown that the performance and thermal stability of the perovskite MAPbI3 were improved upon the adsorption of a molecular layer of caffeine. In this work, we used a hybrid methodology that combines uncoupled monte carlo (UMC) and density functional theory (DFT) simulations to carry out a detailed and comprehensive study of the adsorption mechanism of a caffeine molecule on the surface of MAPbI3. Our results showed that the adsorption distance and energy of a caffeine molecule on the MAPbI3 surface are 2.0 Å and −0.3 eV, respectively. The caffeine/MAPbI3 complex presents a direct bandgap of 2.38 eV with two flat intragap 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 presence of caffeine, the interaction MAPbI3/perovskite is enough to affect the bands’ dispersion, particularly the conduction bands.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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