Band engineering of nickel oxide interfaces and connection between absolute valence energy alignment and surface dipoles in halide perovskite heterostructures

Boubacar Traore^a^,^b, Pooja Basera^a^,^b, Laurent Pedesseau^b, Alexandra Ramadan^c, Jean-Christophe Blancon^d, Sergei Tretiak^e, Aditya Mohite^d, Henry Snaith^c, Mikael Kepenekian^a, Claudine Katan^a, Jacky Even^b

^aUniv Rennes, ENSCR, INSA Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) - UMR 6226, F-35000 Rennes, France

^bUniv Rennes, INSA Rennes, CNRS, Institut FOTON - UMR 6082, F-35000 Rennes, France

^cClarendon Laboratory, Department of Physics, University of Oxford, Oxford, United Kingdom

^dDepartment of Chemical and Biomolecular Engineering, Rice University, Houston, TX 77005, Main St., Houston, United States

^eLos Alamos National Laboratory, Los Alamos, NM 87545, USA, New Mexico, United States

Materials for Sustainable Development Conference (MATSUS)
Proceedings of nanoGe Fall Meeting 2021 (NFM21)

#PerFun21. Perovskites I: Solar Cells, Lighting, and Related Optoelectronics

Online, Spain, 2021 October 18th - 22nd

Organizers: Eva Unger and Feng Gao

Contributed talk, Boubacar Traore, presentation 076
DOI: https://doi.org/10.29363/nanoge.nfm.2021.076
Publication date: 23rd September 2021

The spectacular rise of the photovoltaic power conversion efficiency of hybrid organic-inorganic perovskites to over 25% has conferred them a promising position in the field of photovoltaics and optoelectronics[1]. To further improve their device performance, there is a considerable ongoing research effort on tuning their interfacial energetics with charge selective contacts along with passivating and/or functionalizing their surfaces and interfaces[2]. Among possible charge selective contact materials, nickel oxide (NiO) is commonly used as a hole transporting layer in thin-film optoelectronic technologies based on organic or hybrid materials. Here[3], we computationally scrutinize the interfacial properties of the prototype MAPbI₃/NiO heterostructure, which has shown excellent photovoltaic performance and in particular a large open-circuit voltage[4]. We study the valence band energy level alignment between MAPbI₃ and NiO considering i) the defect-free system ii) the role of defects and iii) doping. To further highlight the influence of surface dipoles on work functions and absolute valence energy alignment, we present a theoretical methodology, bridging classical electromagnetism and modern atomistic approaches, to show their intimate connection[5]. We demonstrate the potentials of the methodology, through a variety of cases such as surface termination and passivation and/or functionalization. Our approaches to inspect the properties of heterojunctions, interfaces and surface dipoles transcend the limits of halide perovskites and provide computational strategies to fine-tune energy level alignments for optimizing the performance of broader families of optoelectronic devices.

References:

[1] https://www.nrel.gov/pv/cell-efficiency.html, Accessed: 31-08-2021.

[2] Schulz et al., “Halide Perovskites: Is It All about the Interfaces?”, Chem. Rev. 119, 3349-3417, 2019

[3] Traore et al., “Importance of Vacancies and Doping in Hole Transporting Nickel Oxide Interface with Halide Perovskites”, ACS Appl. Mater. Interfaces 12, 6633-6640, 2020

[4] 4. Nie et al., “Critical Role of Interface and Crystallinity on the Performance and Photostability of Perovskite Solar Cell on Nickel Oxide”, Adv. Mater., 30, 1703879, 2018

[5] Leung et al., “Relationship Between Surface Dipole, Work Function and Charge Transfer: Some Exceptions to An Established Rule”, Phys. Rev. B 68, 195408, 2003

Acknowledgements:

This work was performed with funding from the European Union's Horizon 2020 research and innovation program under grant agreement No. 861985 (PEROCUBE).

nanoGe is a prestigious brand of successful science conferences that are developed along the year in different areas of the world since 2009. Our worldwide conferences cover cutting-edge materials topics like perovskite solar cells, photovoltaics, optoelectronics, solar fuel conversion, surface science, catalysis and two-dimensional materials, among many others.

MATSUS

Previously nanoGe Spring Meeting (NSM) and nanoGe Fall Meeting (NFM), MATSUS is a multiple symposia conference focused on a broad set of topics of advanced materials preparation, their fundamental properties, and their applications, in fields such as renewable energy, photovoltaics, lighting, semiconductor quantum dots, 2-D materials synthesis, charge carriers dynamics, microscopy and spectroscopy semiconductors fundamentals, etc.

International Conference on Hybrid and Organic Photovoltaics

International Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.

Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics

The main topics of the Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP) are discussed every year in Asia-Pacific for gathering the recent advances in the fields of material preparation, modeling and fabrication of perovskite and hybrid and organic materials. Photovoltaic devices are analyzed from fundamental physics and materials properties to a broad set of applications. The conference also covers the developments of perovskite optoelectronics, including light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.

International Conference on Perovskite Thin Film Photovoltaics Perovskite Photonics and Optoelectronics

The International Conference on Perovskite Thin Film Photovoltaics Perovskite Photonics and Optoelectronics (NIPHO) is the best place to hear the latest developments in perovskite solar cells as well as on recent advances in the fields of perovskite light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.