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Mechanistic Insights from Functional Group Exchange Surface Passivation: A Combined Theoretical and Experimental Study
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology.ORCID iD: 0000-0002-1591-5815
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
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2019 (English)In: ACS APPLIED ENERGY MATERIALS, ISSN 2574-0962, Vol. 2, no 4, p. 2723-2733Article in journal (Refereed) Published
Abstract [en]

Four different functional groups including amino (-NH2), phosphine (-PH2), hydroxyl (-OH), and thiol (-SH) were combined with POSS (polyhedral oligomeric silsesquioxane) molecules to investigate how functional groups affect the surface passivation of POSS systems. Results from density-functional theory (DFT) calculations indicate that functional group amino (-NH2) with adsorption energy 86 (56) kJ mol(-1) is consistently better than that of thiol (-SH) with adsorption energy 68 (43) kJ mor(-1) for different passivation mechanisms. Theoretical studies on the analogous POSS-OH and POSS-PH2 systems show similar adsorption energies. Two of the systems were also investigated experimentally; aminopropyl isobutyl POSS (POSS-NH2) and mercaptopropyl isobutyl POSS (POSS-SH) were applied as passivation materials for MAPbI(3) (MA = methylammonium) perovskite and (FA)(0.85)(MA)(0.15)Pb(I-3)(0.85)(Br-3)(0)(.15)(FA = formamidinium) perovskite films. The same conclusion was drawn based on the results from contact angle studies, X-ray diffraction (XRD), and the stability of solar cells in ambient atmosphere, indicating the vital importance of choice of functional groups for passivation of the perovskite materials.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 2, no 4, p. 2723-2733
Keywords [en]
perovskite solar cells, polyhedral oligomeric silsesquioxane (POSS), passivation, DFT calculation, stability
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-251284DOI: 10.1021/acsaem.9b00050ISI: 000465644600047OAI: oai:DiVA.org:kth-251284DiVA, id: diva2:1316420
Note

QC 20190517

Available from: 2019-05-17 Created: 2019-05-17 Last updated: 2019-05-17Bibliographically approved

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Sadollahkhani, AzarLi, YuanyuanLeandri, ValentinaGardner, James M.Kloo, Lars

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Zhang, WeiSadollahkhani, AzarLi, YuanyuanLeandri, ValentinaGardner, James M.Kloo, Lars
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Theoretical Chemistry and BiologyWallenberg Wood Science CenterFibre- and Polymer TechnologyApplied Physical ChemistryCentre of Molecular Devices, CMD
Inorganic Chemistry

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