Universität zu Köln

Apergi, Sofia ORCID: 0000-0001-6927-3478, Koch, Christine, Brocks, Geert ORCID: 0000-0002-7639-4638, Olthof, Selina ORCID: 0000-0002-8871-1549 and Tao, Shuxia ORCID: 0000-0002-3658-8497 (2022). Decomposition of Organic Perovskite Precursors on MoO3: Role of Halogen and Surface Defects. ACS Appl. Mater. Interfaces, 14 (30). S. 34208 - 34220. WASHINGTON: AMER CHEMICAL SOC. ISSN 1944-8252

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Abstract

Despite the rapid progress in perovskite solar cells, their commercialization is still hindered by issues regarding long-term stability, which can be strongly affected by metal oxide-based charge extraction layers next to the perovskite material. With MoO3 being one of the most successful hole transport layers in organic photovoltaics, the disastrous results of its combination with perovskite films came as a surprise but was soon attributed to severe chemical instability at the MoO3/perovskite interface. To discover the atomistic origin of this investigate the interaction of MoO3 with the perovskite precursors MAI, MABr, FAI, and FABr. From DFT calculations we suggest a scenario that is based upon oxygen vacancies playing a key role in interface degradation reactions. Not only do these vacancies promote decomposition reactions of perovskite precursors, but they also constitute the reaction centers for redox reactions leading to oxidation of the halides and reduction of Mo. Specifically iodides are proposed to be reactive, while bromides do not significantly affect the oxide. XPS measurements reveal a severe reduction of Mo and a loss of the halide species when the oxide is interfaced with I-containing precursors, which is consistent with the proposed scenario. In line with the latter, experimentally observed effects are much less pronounced in case of Br-containing precursors. We further find that the reactivity of the MoO3 substrate can be moderated by reducing the number of oxygen vacancies through a UV/ozone treatment, though it cannot be fully eliminated.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Apergi, Sofia UNSPECIFIED orcid.org/0000-0001-6927-3478 UNSPECIFIED Koch, Christine UNSPECIFIED UNSPECIFIED UNSPECIFIED Brocks, Geert UNSPECIFIED orcid.org/0000-0002-7639-4638 UNSPECIFIED Olthof, Selina UNSPECIFIED orcid.org/0000-0002-8871-1549 UNSPECIFIED Tao, Shuxia UNSPECIFIED orcid.org/0000-0002-3658-8497 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-673467
DOI:	10.1021/acsami.1c20847
Journal or Publication Title:	ACS Appl. Mater. Interfaces
Volume:	14
Number:	30
Page Range:	S. 34208 - 34220
Date:	2022
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1944-8252
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language HOLE-TRANSPORT MATERIALS; SOLAR-CELLS; HALIDE PEROVSKITES; NICKEL-OXIDE; FILMS; DEGRADATION; PERFORMANCE; STABILITY; SUBSTRATE; LAYER Multiple languages Nanoscience & Nanotechnology; Materials Science, Multidisciplinary Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/67346