Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study

Azimatu Fangnon; Marc Dvorak; Ville Havu; Milica Todorović; Jingrui Li; Patrick Rinke

doi:10.1021/acsami.1c21785

Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study

Azimatu Fangnon^*
, Marc Dvorak
, Ville Havu
, Milica Todorović
, Jingrui Li
, Patrick Rinke

^*Corresponding author for this work

University of Turku
Xi'an Jiaotong University

Research output: Contribution to journal › Article › Scientific › peer-review

8 Citations (Scopus)

110 Downloads (Pure)

Abstract

The protection of halide perovskites is important for the performance and stability of emergent perovskite-based optoelectronic technologies. In this work, we investigate the potential inorganic protective coating materials ZnO, SrZrO3, and ZrO2 for the CsPbI3 perovskite. The optimal interface registries are identified with Bayesian optimization. We then use semilocal density functional theory (DFT) to determine the atomic structure at the interfaces of each coating material with the clean CsI-terminated surface and three reconstructed surface models with added PbI2 and CsI complexes. For the final structures, we explore the level alignment at the interface with hybrid DFT calculations. Our analysis of the level alignment at the coating-substrate interfaces reveals no detrimental mid-gap states but rather substrate-dependent valence and conduction band offsets. While ZnO and SrZrO3 act as insulators on CsPbI3, ZrO2 might be suitable as an electron transport layer with the right interface engineering.

Original language	English
Pages (from-to)	12758-12765
Journal	ACS Applied Materials and Interfaces
Volume	14
Issue number	10
DOIs	https://doi.org/10.1021/acsami.1c21785
Publication status	Published - 16 Mar 2022
MoE publication type	A1 Journal article-refereed

Funding

We acknowledge the computing resources from the CSC-IT Center for Science, the Aalto Science-IT project, and Xi’an Jiaotong University’s HPC Platform. We further acknowledge funding from the Väisälä Foundation and the Academy of Finland through its Key Project Funding scheme (305632) and postdoctoral grant no. 316347. Finally, we acknowledge the AIMSS grants (316601) for their support. The data that support the findings of this study will be openly available in the Novel Materials Discovery (NOMAD) repository.

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

Bayesian optimization
coating
density functional theory
interface
level alignment
perovskite
surface
transport layer

Access to Document

10.1021/acsami.1c21785Licence: CC BY

acsami.1c21785Final published version, 4.48 MBLicence: CC BY

Cite this

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title = "Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study",

abstract = "The protection of halide perovskites is important for the performance and stability of emergent perovskite-based optoelectronic technologies. In this work, we investigate the potential inorganic protective coating materials ZnO, SrZrO3, and ZrO2 for the CsPbI3 perovskite. The optimal interface registries are identified with Bayesian optimization. We then use semilocal density functional theory (DFT) to determine the atomic structure at the interfaces of each coating material with the clean CsI-terminated surface and three reconstructed surface models with added PbI2 and CsI complexes. For the final structures, we explore the level alignment at the interface with hybrid DFT calculations. Our analysis of the level alignment at the coating-substrate interfaces reveals no detrimental mid-gap states but rather substrate-dependent valence and conduction band offsets. While ZnO and SrZrO3 act as insulators on CsPbI3, ZrO2 might be suitable as an electron transport layer with the right interface engineering. ",

keywords = "Bayesian optimization, coating, density functional theory, interface, level alignment, perovskite, surface, transport layer",

author = "Azimatu Fangnon and Marc Dvorak and Ville Havu and Milica Todorovi{\'c} and Jingrui Li and Patrick Rinke",

note = "Funding Information: We acknowledge the computing resources from the CSC-IT Center for Science, the Aalto Science-IT project, and Xi{\textquoteright}an Jiaotong University{\textquoteright}s HPC Platform. We further acknowledge funding from the V{\"a}is{\"a}l{\"a} Foundation and the Academy of Finland through its Key Project Funding scheme (305632) and postdoctoral grant no. 316347. Finally, we acknowledge the AIMSS grants (316601) for their support. The data that support the findings of this study will be openly available in the Novel Materials Discovery (NOMAD) repository. Publisher Copyright: {\textcopyright} 2022 The Authors. Published by American Chemical Society.",

year = "2022",

month = mar,

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doi = "10.1021/acsami.1c21785",

language = "English",

volume = "14",

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journal = "ACS Applied Materials and Interfaces",

issn = "1944-8244",

publisher = "American Chemical Society",

number = "10",

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T1 - Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study

AU - Fangnon, Azimatu

AU - Dvorak, Marc

AU - Havu, Ville

AU - Todorović, Milica

AU - Li, Jingrui

AU - Rinke, Patrick

N1 - Funding Information: We acknowledge the computing resources from the CSC-IT Center for Science, the Aalto Science-IT project, and Xi’an Jiaotong University’s HPC Platform. We further acknowledge funding from the Väisälä Foundation and the Academy of Finland through its Key Project Funding scheme (305632) and postdoctoral grant no. 316347. Finally, we acknowledge the AIMSS grants (316601) for their support. The data that support the findings of this study will be openly available in the Novel Materials Discovery (NOMAD) repository. Publisher Copyright: © 2022 The Authors. Published by American Chemical Society.

PY - 2022/3/16

Y1 - 2022/3/16

N2 - The protection of halide perovskites is important for the performance and stability of emergent perovskite-based optoelectronic technologies. In this work, we investigate the potential inorganic protective coating materials ZnO, SrZrO3, and ZrO2 for the CsPbI3 perovskite. The optimal interface registries are identified with Bayesian optimization. We then use semilocal density functional theory (DFT) to determine the atomic structure at the interfaces of each coating material with the clean CsI-terminated surface and three reconstructed surface models with added PbI2 and CsI complexes. For the final structures, we explore the level alignment at the interface with hybrid DFT calculations. Our analysis of the level alignment at the coating-substrate interfaces reveals no detrimental mid-gap states but rather substrate-dependent valence and conduction band offsets. While ZnO and SrZrO3 act as insulators on CsPbI3, ZrO2 might be suitable as an electron transport layer with the right interface engineering.

AB - The protection of halide perovskites is important for the performance and stability of emergent perovskite-based optoelectronic technologies. In this work, we investigate the potential inorganic protective coating materials ZnO, SrZrO3, and ZrO2 for the CsPbI3 perovskite. The optimal interface registries are identified with Bayesian optimization. We then use semilocal density functional theory (DFT) to determine the atomic structure at the interfaces of each coating material with the clean CsI-terminated surface and three reconstructed surface models with added PbI2 and CsI complexes. For the final structures, we explore the level alignment at the interface with hybrid DFT calculations. Our analysis of the level alignment at the coating-substrate interfaces reveals no detrimental mid-gap states but rather substrate-dependent valence and conduction band offsets. While ZnO and SrZrO3 act as insulators on CsPbI3, ZrO2 might be suitable as an electron transport layer with the right interface engineering.

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KW - coating

KW - density functional theory

KW - interface

KW - level alignment

KW - perovskite

KW - surface

KW - transport layer

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DO - 10.1021/acsami.1c21785

M3 - Article

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JO - ACS Applied Materials and Interfaces

JF - ACS Applied Materials and Interfaces

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ER -

Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study

Abstract

Funding

UN SDGs

Keywords

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Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study

Abstract

Funding

UN SDGs

Keywords

Access to Document

Other files and links

Fingerprint

Projects

Dynamical configuration interaction - Dynaaminen konfiguraatiovuorovaikutus

Database driven science for new materials

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Science-IT

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