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Interaction of hydrogen impurities with intrinsic point defects at the CuInSe\(_2\)/CdS interface of chalcopyrite-based solar cells

  • Regular Article - Solid State and Materials
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Abstract

The presence of hydrogen in solar cells based on chalcopyrite CuInSe\(_2\) (CIS) absorbers has been linked with improvements in structural properties and cell performance but also with detrimental reliability issues. A major concern is to understand how hydrogen interacts with the absorber-buffer CIS/CdS heterojunction which is the main building block of a typical thin-film solar cell, with CdS most commonly used as the buffer layer. The present study reports calculations based on density-functional theory that examine the segregation propensity of single hydrogen impurities at the interfacial region of the CIS/CdS heterojunction. Two distinct interface variants of the heterojunction were constructed by joining the polar {112} crystalline planes of the absorber (CIS) and buffer (CdS) lattices. Ordered point defects comprising copper vacancies and cation antisites were created to stabilize the {112} facets. The calculations provide detailed information on the type of configurations that hydrogen impurities can form locally at the CIS/CdS interfaces and their defect association with the stabilizing point defects. Essential aspects of the local electronic structure such as the electron spatial localization and the position of the defect-induced levels were also determined.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: The manuscript has no associated data beyond the ones presented. Further data that support the findings of this study are available from the author upon reasonable request.]

References

  1. S.-H. Wei, S.B. Zhang, A. Zunger, J. Appl. Phys. 85, 7214 (1999)

    Article  ADS  Google Scholar 

  2. U. Rau, H.W. Schock, Appl. Phys. A 69, 131–147 (1999)

    Article  ADS  Google Scholar 

  3. C. Persson, Y.-J. Zhao, S. Lany, A. Zunger, Phys. Rev. B 72, 035211 (2005)

    Article  ADS  Google Scholar 

  4. A. Zunger, Thin Solid Films 515, 6160–6162 (2007)

    Article  ADS  Google Scholar 

  5. L.E. Oikkonen, M.G. Ganchenkova, A.P. Seitsonen, R.M. Nieminen, J. Appl. Phys. 114, 083503 (2013)

    Article  ADS  Google Scholar 

  6. E. Ghorbani, J. Kiss, H. Mirhosseini, G. Roma, M. Schmidt, J. Windeln, T.D. Kühne, C. Felser, J. Phys. Chem. C 119, 25197–25203 (2015)

    Article  Google Scholar 

  7. S. Siebentritt, E. Avancini, M. Bär et al., Adv. Energy Mater. 10, 1903752 (2020)

  8. M.V. Yakushev, I.I. Ogorodnikov, V.A. Volkov, A.V. Mudryi, J. Vac. Sci. Technol. A 29, 051201 (2011)

    Article  Google Scholar 

  9. S. Ishizuka, H. Shibata, A. Yamada, P. Fons, K. Sakurai, K. Matsubara, S. Niki, M. Yonemura, H. Nakanishi, J. Appl. Phys. 100, 096106 (2006)

    Article  ADS  Google Scholar 

  10. N. Maticiuc, A. Katerski, M. Danilson, M. Krunks, J. Hiie, Sol. Energy Mater. Sol. Cells 160, 211–216 (2017)

    Article  Google Scholar 

  11. K. Otte, G. Lippold, H. Neumann, A. Schindler, J. Phys. Chem. Solids 64, 1641–1647 (2003)

    Article  ADS  Google Scholar 

  12. Ç. Kılıç, A. Zunger, Phys. Rev. B 68, 075201 (2003)

    Article  ADS  Google Scholar 

  13. Ç. Kılıç, A. Zunger, Appl. Phys. Lett. 83, 2007–2009 (2003)

    Article  ADS  Google Scholar 

  14. J.B. Varley, V. Lordi, T. Ogitsu, A. Deangelis, K. Horsley, N. Gaillard, J. Appl. Phys. 123, 161408 (2018)

    Article  ADS  Google Scholar 

  15. J.M. Gil, P.J. Mendes, L.P. Ferreira, H.V. Alberto, R.C. Vilão, N.A. de Campos, A. Weidinger, Y. Toms, C. Niedermayer, M.V. Yakushev, R.D. Tomlinson, S.P. Cottrell, S.F.J. Cox, Phys. Rev. B 59, 1912 (1999)

    Article  ADS  Google Scholar 

  16. R.C. Vilão, H.V. Alberto, J.M. Gil, J.P. Duarte, N.A. de Campos, A. Weidinger, M.V. Yakushev, Phys. B 340–342, 965–968 (2003)

    Article  ADS  Google Scholar 

  17. H.V. Alberto, R.C. Vilão, R.B.L. Vieira, J.M. Gil, A. Weidinger, M.G. Sousa, J.P. Teixeira, A.F. da Cunha, J.P. Leitão, P.M.P. Salomé, P.A. Fernandes, T. Törndahl, T. Prokscha, A. Suter, Z. Salman, Phys. Rev. Mater. 2, 025402 (2018)

    Article  Google Scholar 

  18. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  19. J. Heyd, G.E. Scuseria, J. Chem. Phys. 121, 1187 (2004)

    Article  ADS  Google Scholar 

  20. J. Paier, M. Marsman, K. Hummer, G. Kresse, I.C. Gerber, J.G. Angyan, J. Chem. Phys. 124, 154709 (2006)

    Article  ADS  Google Scholar 

  21. M. Marsman, J. Paier, A. Stroppa, G. Kresse, J. Phys. Condens. Matter 20, 064201 (2008)

    Article  ADS  Google Scholar 

  22. J. Pohl, K. Albe, Phys. Rev. B 87, 245203 (2013)

    Article  ADS  Google Scholar 

  23. J. Bekaert, R. Saniz, B. Partoens, D. Lamoen, Phys. Chem. Chem. Phys. 16, 22299 (2014)

    Article  Google Scholar 

  24. P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964)

    Article  ADS  Google Scholar 

  25. W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965)

    Article  ADS  Google Scholar 

  26. G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1993)

    Article  ADS  Google Scholar 

  27. G. Kresse, J. Hafner, Phys. Rev. B 49, 14251 (1994)

    Article  ADS  Google Scholar 

  28. G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996)

    Article  ADS  Google Scholar 

  29. G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999)

    Article  ADS  Google Scholar 

  30. P.E. Blöchl, Phys. Rev. B 50, 17953 (1994)

    Article  ADS  Google Scholar 

  31. K. Momma, F. Izumi, J. Appl. Crystallogr. 44, 1272–1276 (2011)

    Article  Google Scholar 

  32. J.E. Jaffe, A. Zunger, Phys. Rev. B 64, 241304(R) (2001)

    Article  ADS  Google Scholar 

  33. Y. Hinuma, F. Oba, Y. Kumagai, I. Tanaka, Phys. Rev. B 88, 035305 (2013)

    Article  ADS  Google Scholar 

  34. Y. Hinuma, F. Oba, Y. Kumagai, I. Tanaka, Phys. Rev. B 86, 245433 (2012)

    Article  ADS  Google Scholar 

  35. P.E. Blöchl, O. Jepsen, O.K. Andersen, Phys. Rev. B 49, 16223–16233 (1994)

    Article  ADS  Google Scholar 

  36. J.B. Varley, V. Lordi, X. He, A. Rockett, J. Appl. Phys. 119, 025703 (2016)

    Article  ADS  Google Scholar 

  37. H.W. Spiess, U. Haeberlen, G. Brandt, A. Räuber, J. Schneider, Phys. Stat. Sol. (b) 62, 183–192 (1974)

    Article  ADS  Google Scholar 

  38. R.J. Traill, R.W. Boyle, Am. Mineral. 40, 555–559 (1955)

    Google Scholar 

  39. A.P. Sutton, R.W. Balluffi, Interfaces in Crystalline Materials (Clarendon, Oxford, 1995)

    Google Scholar 

  40. A.G. Marinopoulos, R.C. Vilão, H.V. Alberto, E.F.M. Ribeiro, J.M. Gil, P.W. Mengyan, M.R. Goeks, M. Kauk-Kuusik, J.S. Lord, Philos. Mag. 101, 2412–2434 (2021). https://doi.org/10.1080/14786435.2021.1972178

    Article  ADS  Google Scholar 

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Acknowledgements

The present work was supported with funds from FEDER (Programa Operacional Factores de Competitividade COMPETE) and from FCT-Fundação para a Ciência e Tecnologia (Portugal) under UID/FIS/04564/2016 and PTDC/FIS-MAC/29696/2017. The computing facilities of the Department of Physics of the University of Coimbra were used, including the Navigator cluster at the Laboratory for Advanced Computing.

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  1. CFisUC, Department of Physics, University of Coimbra, 3004-516, Coimbra, Portugal

    A. G. Marinopoulos

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  1. A. G. Marinopoulos
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Correspondence to A. G. Marinopoulos.

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Marinopoulos, A.G. Interaction of hydrogen impurities with intrinsic point defects at the CuInSe\(_2\)/CdS interface of chalcopyrite-based solar cells. Eur. Phys. J. B 95, 5 (2022). https://doi.org/10.1140/epjb/s10051-021-00255-z

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