On the adsorption mechanism of caffeine on MAPbI3 perovskite surfaces: a combined UMC-DFT study

文献情報

出版日 2021-04-01

DOI 10.1039/D0CP04308G

インパクトファクター 3.676

著者

Raphael M. Tromer, Ramiro M. dos Santos

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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