On the adsorption mechanism of caffeine on MAPbI 3 perovskite surfaces: a combined UMC-DFT study
Recently, it was experimentally shown that the performance and thermal stability of the perovskite MAPbI 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) simula...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2021-05, Vol.23 (18), p.10807-10813 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | Ribeiro Junior, Luiz A Tromer, Raphael M Dos Santos, Ramiro M Galvão, Douglas S |
| description | Recently, it was experimentally shown that the performance and thermal stability of the perovskite MAPbI
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 MAPbI
. Our results showed that the adsorption distance and energy of a caffeine molecule on the MAPbI
surface are 2.0 Å and -0.3 eV, respectively. The caffeine/MAPbI
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 MAPbI
/perovskite is enough to affect the bands' dispersion, particularly the conduction bands. |
| doi_str_mv | 10.1039/d0cp04308g |
| format | Article |
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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 MAPbI
. Our results showed that the adsorption distance and energy of a caffeine molecule on the MAPbI
surface are 2.0 Å and -0.3 eV, respectively. The caffeine/MAPbI
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 MAPbI
/perovskite is enough to affect the bands' dispersion, particularly the conduction bands.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d0cp04308g</identifier><identifier>PMID: 33978644</identifier><language>eng</language><publisher>England</publisher><ispartof>Physical chemistry chemical physics : PCCP, 2021-05, Vol.23 (18), p.10807-10813</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c994-9b1736be562eb6acb969a4ea407b944219d96c77065347d1ecb943e10b94a9603</citedby><cites>FETCH-LOGICAL-c994-9b1736be562eb6acb969a4ea407b944219d96c77065347d1ecb943e10b94a9603</cites><orcidid>0000-0001-7468-2946</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,778,782,27907,27908</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/33978644$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Ribeiro Junior, Luiz A</creatorcontrib><creatorcontrib>Tromer, Raphael M</creatorcontrib><creatorcontrib>Dos Santos, Ramiro M</creatorcontrib><creatorcontrib>Galvão, Douglas S</creatorcontrib><title>On the adsorption mechanism of caffeine on MAPbI 3 perovskite surfaces: a combined UMC-DFT study</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>Recently, it was experimentally shown that the performance and thermal stability of the perovskite MAPbI
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 MAPbI
. Our results showed that the adsorption distance and energy of a caffeine molecule on the MAPbI
surface are 2.0 Å and -0.3 eV, respectively. The caffeine/MAPbI
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 MAPbI
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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 MAPbI
. Our results showed that the adsorption distance and energy of a caffeine molecule on the MAPbI
surface are 2.0 Å and -0.3 eV, respectively. The caffeine/MAPbI
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 MAPbI
/perovskite is enough to affect the bands' dispersion, particularly the conduction bands.</abstract><cop>England</cop><pmid>33978644</pmid><doi>10.1039/d0cp04308g</doi><tpages>7</tpages><orcidid>https://orcid.org/0000-0001-7468-2946</orcidid></addata></record> |
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| ispartof | Physical chemistry chemical physics : PCCP, 2021-05, Vol.23 (18), p.10807-10813 |
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| language | eng |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| title | On the adsorption mechanism of caffeine on MAPbI 3 perovskite surfaces: a combined UMC-DFT study |
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