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

^*Tämän työn vastaava kirjoittaja

University of Turku
Xi'an Jiaotong University

Tutkimustuotos: Lehtiartikkeli › Article › Scientific › vertaisarvioitu

8 Sitaatiot (Scopus)

108 Lataukset (Pure)

Abstrakti

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.

Alkuperäiskieli	Englanti
Sivut	12758-12765
Julkaisu	ACS Applied Materials and Interfaces
Vuosikerta	14
Numero	10
DOI - pysyväislinkit	https://doi.org/10.1021/acsami.1c21785
Tila	Julkaistu - 16 maalisk. 2022
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Rahoitus

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.

YK:n kestävän kehityksen tavoitteet

Tämä tuotos edistää seuraavia kestävän kehityksen tavoitteita:

SDG 7 – Edullinen ja puhdas energia

Pääsy asiakirjaan

10.1021/acsami.1c21785Lisenssi: CC BY

acsami.1c21785Final published version, 4,48 MBLisenssi: CC BY

Muut tiedostot ja linkit

Linkki julkaisuun Scopuksessa

2 Päättynyt

Dynamical configuration interaction - Dynaaminen konfiguraatiovuorovaikutus
Dvorak, M. (Vastuullinen johtaja)
01/09/2018 → 31/08/2021
Projekti: Academy of Finland: Other research funding
Uusia materiaaleja tietokantapohjaisella tieteellä
Rinke, P. (Vastuullinen johtaja), Dvorak, M. (Projektin jäsen), Geurts, A. (Projektin jäsen) & Li, J. (Projektin jäsen)
01/10/2016 → 30/09/2018
Projekti: Academy of Finland: Other research funding

Science-IT
Hakala, M. (Manager)
Perustieteiden korkeakoulu
Laitteistot/tilat: Facility

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@article{124b30d2568844e1a64b459d535ef7b5,

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,

day = "16",

doi = "10.1021/acsami.1c21785",

language = "English",

volume = "14",

pages = "12758--12765",

journal = "ACS Applied Materials and Interfaces",

issn = "1944-8244",

publisher = "American Chemical Society",

number = "10",

}

TY - JOUR

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.

KW - Bayesian optimization

KW - coating

KW - density functional theory

KW - interface

KW - level alignment

KW - perovskite

KW - surface

KW - transport layer

UR - https://www.scopus.com/pages/publications/85126120918

U2 - 10.1021/acsami.1c21785

DO - 10.1021/acsami.1c21785

M3 - Article

AN - SCOPUS:85126120918

SN - 1944-8244

VL - 14

SP - 12758

EP - 12765

JO - ACS Applied Materials and Interfaces

JF - ACS Applied Materials and Interfaces

IS - 10

ER -

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

Abstrakti

Rahoitus

YK:n kestävän kehityksen tavoitteet

Pääsy asiakirjaan

Muut tiedostot ja linkit

Sormenjälki

Projektit

Dynamical configuration interaction - Dynaaminen konfiguraatiovuorovaikutus

Uusia materiaaleja tietokantapohjaisella tieteellä

Laitteet

Science-IT

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