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Atomistic Simulations of Methylammonium Lead Halide Layers on PbTiO3 (001) Surfaces

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    Atomistic Simulations of Methylammonium Lead Halide Layers on PbTiO3 (001) Surfaces
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    † National Institute of Materials Physics, Magurele, 077125 Ilfov, Romania
    ‡ Faculty of Physics, Materials and Devices for Electronics and Optoelectronics Research Center, University of Bucharest, Magurele, 077125 Ilfov, Romania
    § Horia Hulubei National Institute for Physics and Nuclear Engineering, Magurele, 077126 Ilfov, Romania
    ∥ Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, United Kingdom
    ⊥ School of Science and Engineering, Reykjavik University, Menntavegur 1, IS-101 Reykjavik, Iceland
    *E-mail: [email protected]. Phone: +40 212 418 221. Fax: +40 213 690 177.
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2017, 121, 17, 9096–9109
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    https://doi.org/10.1021/acs.jpcc.7b00399
    Published April 10, 2017
    Copyright © 2017 American Chemical Society
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    Abstract

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    The substantial increase in the power conversion efficiency of hybrid perovskite solar cells, to date reaching more than 20% in the laboratory, has strongly motivated research on this class of organic–inorganic materials and related devices, particularly based on CH3NH3PbI3–xXx/TiO2 heterostructures (X = Cl,Br). Taking under consideration that a ferroelectric substrate may act as an efficient electron transporter, positively influencing charge collection across the interface and allowing the tuning of the halide perovskite (HP) - ferroelectric junction, we performed extensive density functional theory calculations on CH3NH3PbI3–xClx layers deposited on tetragonal PbTiO3 (PTO) (001) surfaces, to study their structural and electronic properties. The main findings of this study are as follows. (i) A ferroelectric polarization pointing from the PTO/HP interface to the PTO is favorable for the photogenerated electrons transfer across the interface and their transport to the collecting electrode. (ii) The PTO internal electric field leads to a position dependent energy levels diagram. (iii) The HP gap may be tuned by chlorine concentration at the interface, as well as the by the surface terminations of PbTiO3 and hybrid perovskite layers. (iv) The presence of the PTO ferroelectric surface is likely to have just a slight orientational effect on the (CH3NH3)+ dipoles.

    Copyright © 2017 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcc.7b00399.

    • GGA PBEsol PDOS, band structure, and unit cell of “pseudocubic” MAPbI3. GGA+U PBEsol PDOS and band structure of tetragonal PbTiO3, and detail of (001) surface orientation. PTO (001) layer-resolved PDOS for the MAPbCl3/PTO-TiO2 slab versus the polarization direction. Band structures of HP-PbX2/PTO interfaces. Structural models, bond lengths, PDOS, band alignment schemes, Cl concentration and (I,Cl) distribution effect on the macroscopic averages of charge density, planar and macroscopic averages along the z-axis of the Hartree potential, potential data, lattice vectors, and atomic coordinates of HP-MAX/PTO heterostructures. (PDF)

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    This article is cited by 9 publications.

    1. Sarah Derbali, Viorica Stancu, Andrei G. Tomulescu, Cristina Besleaga, George Alexandru Nemnes, Ioana Pintilie, Mihaela Florea. Fundamentals and classification of halide perovskites. 2023, 19-55. https://doi.org/10.1016/B978-0-323-88522-5.00005-3
    2. Roberts Eglitis, Juris Purans, Ran Jia. Comparative Hybrid Hartree-Fock-DFT Calculations of ReO 3 , SrTiO 3 , BaTiO 3 , PbTiO 3 and CaTiO 3 (001) Surfaces. Integrated Ferroelectrics 2021, 220 (1) , 9-17. https://doi.org/10.1080/10584587.2021.1921530
    3. Lili Wang, Isaac King, Pei Chen, Matthew Bates, Richard R. Lunt. Epitaxial and quasiepitaxial growth of halide perovskites: New routes to high end optoelectronics. APL Materials 2020, 8 (10) https://doi.org/10.1063/5.0017172
    4. Raouia Ben Sadok, Neculai Plugaru, Anca Birsan, Victor Kuncser, Dalila Hammoutène. Effect of chemical nature of atoms on the electronic, dielectric, and dynamical properties of ABX 3 halide perovskite. International Journal of Quantum Chemistry 2020, 120 (10) https://doi.org/10.1002/qua.26172
    5. Rusu Dorin, Lucian Dragos Filip, Lucian Pintilie, Keith Tobias Butler, Neculai Plugaru. Designing functional ferroelectric interfaces from first-principles: dipoles and band bending at oxide heterojunctions. New Journal of Physics 2019, 21 (11) , 113005. https://doi.org/10.1088/1367-2630/ab4d8b
    6. Lazaros Theofylaktos, Kyro Odysseas Kosmatos, Eleni Giannakaki, Helen Kourti, Dimitris Deligiannis, Maria Konstantakou, Thomas Stergiopoulos. Perovskites with d-block metals for solar energy applications. Dalton Transactions 2019, 48 (26) , 9516-9537. https://doi.org/10.1039/C9DT01485C
    7. Dantong Zhang, Tianyi Xu, Mengyuan Cao, Aojv Liu, Qiang Zhao, Lei Zhang, Haiyan Zhang, Tianyu Xue, Xiaoqiang Cui, Weitao Zheng. Facile band alignment of C3N4/CdS/MoS2 sandwich hybrid for efficient charge separation and high photochemical performance under visible-light. Powder Technology 2019, 351 , 222-228. https://doi.org/10.1016/j.powtec.2019.03.043
    8. Ming‐Zi Wang, Hong‐Jian Feng, Chong‐Xin Qian, Jiawei He, Jiangshan Feng, Yong‐Hua Cao, Kang Yang, Zun‐Yi Deng, Zhou Yang, Xi Yao, Jianping Zhou, Shengzhong (Frank) Liu, Xiao Cheng Zeng. PbTiO 3 as Electron‐Selective Layer for High‐Efficiency Perovskite Solar Cells: Enhanced Electron Extraction via Tunable Ferroelectric Polarization. Advanced Functional Materials 2019, 29 (1) https://doi.org/10.1002/adfm.201806427
    9. I. Pintilie, V. Stancu, A. Tomulescu, R. Radu, C. Besleaga Stan, L. Trinca, L. Pintilie. Properties of perovskite ferroelectrics deposited on F doped SnO 2 electrodes and the prospect of their integration into perovskite solar cells. Materials & Design 2017, 135 , 112-121. https://doi.org/10.1016/j.matdes.2017.09.013
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2017, 121, 17, 9096–9109
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcc.7b00399
    Published April 10, 2017
    Copyright © 2017 American Chemical Society
    Request reuse permissions

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