Decoupling the effects of defects on efficiency and stability through phosphonates in stable halide perovskite solar cells

Haibing Xie, Zaiwei Wang, Zehua Chen, Carlos Pereyra, Mike Pols, Krzysztof Gałkowski, Miguel Anaya, Shuai Fu, Xiaoyu Jia, Pengyi Tang, Dominik Józef Kubicki, Anand Agarwalla, Hui Seon Kim, Daniel Prochowicz, Xavier Borrisé, Mischa Bonn, Chunxiong Bao, Xiaoxiao Sun, Shaik Mohammed Zakeeruddin, Lyndon EmsleyJordi Arbiol, Feng Gao, Fan Fu, Hai I. Wang, Klaas Jan Tielrooij, Samuel D. Stranks, Shuxia Tao, Michael Grätzel, Anders Hagfeldt (Corresponding author), Monica Lira-Cantu (Corresponding author)

Research output: Contribution to journalArticleAcademicpeer-review

76 Citations (Scopus)


Understanding defects is of paramount importance for the development of stable halide perovskite solar cells (PSCs). However, isolating their distinctive effects on device efficiency and stability is currently a challenge. We report that adding the organic molecule 3-phosphonopropionic acid (H3pp) to the halide perovskite results in unchanged overall optoelectronic performance while having a tremendous effect on device stability. We obtained PSCs with ∼21% efficiency that retain ∼100% of the initial efficiency after 1,000 h at the maximum power point under simulated AM1.5G illumination. The strong interaction between the perovskite and the H3pp molecule through two types of hydrogen bonds (HI and OH) leads to shallow point defect passivation that has a significant effect on device stability but not on the non-radiative recombination and device efficiency. We expect that our work will have important implications for the current understanding and advancement of operational PSCs.

Original languageEnglish
Pages (from-to)1246-1266
Number of pages21
Issue number5
Publication statusPublished - 19 May 2021

Bibliographical note

Funding Information:
We thank the Spanish MINECO through the Severo Ochoa Centers of Excellence Program under grant no. SEV-2017-0706 for the postdoctoral contract to H.X. We thank the King Abdulaziz City for Science and Technology (KACST) for the financial support to M.G. and S.M.Z. A.H. is thankful for the financial support from the European Union H2020 , ESPResSo project grant agreement 764047 , and Swiss National Science Foundation project IZLCZ2_170177 . Z.W. and S.F. are thankful for the “China Scholarship Council” fellowship (CSC). H.-S.K., M.G., and S.M.Z. are thankful for the financial support from the GRAPHENE Flagship Core 2 project supported by the European Commission H2020 Programme under contract 785219 . P.T. and J.A. acknowledge funding from Generalitat de Catalunya 2017 SGR 327 and the Spanish MINECO project ANAPHASE ( ENE2017-85087-C3 ). D.J.K. and L.E. acknowledge support from the Swiss National Science Foundation grant no. 200021_160112 . S.T. acknowledges funding from the Computational Sciences for Energy Research tenure track programme of Shell, NWO , and FOM (project no. 15CST04-2 ), the Netherlands. S.D.S. and M.A. acknowledge funding from the Marie Skłodowska-Curie actions (grant agreement no. 841386 ) under the European Union’s Horizon 2020 research and innovation programme. S.D.S acknowledges support from the Royal Society and Tata Group ( UF150033 ) and EPSRC ( EP/R023980/1 ). X.S. and F.F. acknowledge the funding from the Swiss Federal Office of Energy (SFOE)-BFE (project no. SI/501805-01 ). K.G. appreciates support from the Polish Ministry of Science and Higher Education within the Mobilnosc Plus program (grant no. 1603/MOB/V/2017/0 ). K.J.T. acknowledges funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement no. 804349 (ERC StG Cuhl) and RyC fellowship no. RYC-2017-22330. We give thanks to the Spanish State Research Agency for the grant Self-Power ( PID2019-104272RB-C54 / AEI / 10.13039/501100011033) and the OrgEnergy Excelence Network ( CTQ2016-81911-REDT ), and to the Agència de Gestiód'Ajuts Universitaris i de Recerca (AGAUR) for the support to the consolidated Catalonia research group 2017 SGR 329 and the Xarxa d’R+D+I Energy for Society ( XRE4S ). Part of this work is under Materials Science Ph.D. Degree for A.M. and P.T. and the Chemistry Ph.D. programme for C.P. of the Universitat Autonoma de Barcelona (UAB, Spain). We thank CONACYT for the scholarship to C.P. We acknowledge Libertad Sole and also the Clean-Room from IMB-CNM for FIB process. ICN2 is supported by the Severo Ochoa program from Spanish MINECO (grant no. SEV-2017-0706 ) and is funded by the CERCA Programme/Generalitat de Catalunya.

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  • additive engineering
  • deep point defects
  • defect passivation
  • performance
  • perovskite solar cells
  • phosphonates
  • shallow point defects
  • stability


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