Influence of surface termination on electronic configurations at FASnI3/C60 interfaces

Pingping JIANG^a, Boubacar TRAORE^b, Mikael KEPENEKIAN^b, George VOLONAKIS^b, Claudine KATAN^b, Laurent PEDESSEAU^a, Jacky EVEN^a

^aUniv Rennes, INSA Rennes, CNRS, Institut FOTON - UMR6082, France, France

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

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, Pingping JIANG, presentation 070
DOI: https://doi.org/10.29363/nanoge.nfm.2021.070
Publication date: 23rd September 2021

Ever since organic-inorganic halide perovskites have been employed in electronics and optoelectronics, their unique and excellent photophysical and electrical properties^[1–3] have guaranteed their versatile applications in solar cells, LEDs, lasers, photodetectors and beyond^[4,5]. Sn-based perovskites along with their surface and interface functionalization after assembling with charge transport layers (CTLs) are considered promising ways to achieve a win-win between environmental friendliness and cell performance^[6–10]. In view of the sophisticated chemical and physical properties of Sn-based perovskites, the theoretical calculation based on density functional theory (DFT) has been employed to feasibly and flexibly model the interplay between absorbers and CTLs. In order to understand the fundamental physico-chemical mechanisms of that interplay, the influence of surface termination on structural and electronic properties at FASnI₃/C₆₀ (as ETL) interfaces, in particular, the dependence of vacuum level (and by that work function) within surface alone and interface integrated frameworks, thereupon constructing the heterostructure energy level alignment, has been investigated thoroughly. The resulting type-II heterostructure as well as the increasing surface dipole and charge carrier mobility tell an effective charge transport from FASnI₃ to C₆₀. Our findings contribute to discovering other promising alternatives as ETLs for lead-free perovskites in the light of surface and interface engineering.

References:

[1] Shao, S.; Loi, M.A. The Role of the Interfaces in Perovskite Solar Cells. Adv. Mater. Interfaces 2020, 7, 1901469

[2] Li, J.; Duan, J.; Yang, X.; Duan, Y.; Yang, P.; Tang, Q. Review on Recent Progress of Lead-Free Halide Perovskites in Optoelectronic Applications. Nano Energy 2021, 80, 105526

[3] Dong, Q.; Fang, Y.; Shao, Y.; Mulligan, P.; Qiu, J.; Cao, L.; Huang, J. Electron-Hole Diffusion Lengths > 175 Μm in Solution-Grown CH 3 NH 3 PbI 3 Single Crystals. Science 2015, 347, 967–970

[4] Li, X.; Bi, D.; Yi, C.; Décoppet, J.-D.; Luo, J.; Zakeeruddin, S.M.; Hagfeldt, A.; Grätzel, M. A Vacuum Flash–Assisted Solution Process for High-Efficiency Large-Area Perovskite Solar Cells. Science 2016, 353, 58–62

[5] Li, B.; Long, R.; Xia, Y.; Mi, Q. All‐Inorganic Perovskite CsSnBr 3 as a Thermally Stable, Free‐Carrier Semiconductor. Angew. Chem. Int. Ed. 2018, 57, 13154–13158

[6] Gao, C.; Jiang, Y.; Sun, C.; Han, J.; He, T.; Huang, Y.; Yao, K.; Han, M.; Wang, X.; Wang, Y.; et al. Multifunctional Naphthol Sulfonic Salt Incorporated in Lead-Free 2D Tin Halide Perovskite for Red Light-Emitting Diodes. ACS Photonics 2020, 7, 1915–1922

[7] Lazemi, M.; Asgharizadeh, S.; Bellucci, S. A Computational Approach to Interface Engineering of Lead-Free CH 3 NH 3 SnI 3 Highly-Efficient Perovskite Solar Cells. Phys. Chem. Chem. Phys. 2018, 20, 25683–25692

[8] Chen, M.; Dong, Q.; Eickemeyer, F.T.; Liu, Y.; Dai, Z.; Carl, A.D.; Bahrami, B.; Chowdhury, A.H.; Grimm, R.L.; Shi, Y.; et al. High-Performance Lead-Free Solar Cells Based on Tin-Halide Perovskite Thin Films Functionalized by a Divalent Organic Cation. ACS Energy Lett. 2020, 5, 2223–2230

[9] Pantaler, M.; Cho, K.T.; Queloz, V.; Benito, I.G.; Fettkenhauer, C.; Anusca, I.; Nazeeruddin, M.K.; Lupascu, D.C.; Grancini, G. Hysteresis-Free Lead-Free Double Perovskite Solar Cells by Interface Engineering. ACS Energy Letters 2018, 3, 22

[10] Peng, L.; Xie, W. Theoretical and Experimental Investigations on the Bulk Photovoltaic Effect in Lead-Free Perovskites MASnI 3 and FASnI 3. RSC Advances 2020, 10, 14679–14688

Acknowledgements:

This DROP-IT project^[1] has received funding from the European Union’s Horizon 2020 research and innovation Program under the grant agreement N^o 862656. The information and views set out in the abstracts and presentations are those of the authors and do not necessarily reflect the official opinion of the European Union. Neither the European Union institutions and bodies nor any person acting on their behalf may be held responsible for the use which may be made of the information contained herein.

^[1]DROPIT http://www.uv.es/dropit/ (accessed June 22, 2021)

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.