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Interaction of hydrogen impurities with intrinsic point defects at the CuInSe $$_2$$ 2 /CdS interface of chalcopyrite-based solar cells

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  • A. G. Marinopoulos

    (University of Coimbra)

Abstract

The presence of hydrogen in solar cells based on chalcopyrite CuInSe $$_2$$ 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. Graphical abstract

Suggested Citation

  • A. G. Marinopoulos, 2022. "Interaction of hydrogen impurities with intrinsic point defects at the CuInSe $$_2$$ 2 /CdS interface of chalcopyrite-based solar cells," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 95(1), pages 1-9, January.
  • Handle: RePEc:spr:eurphb:v:95:y:2022:i:1:d:10.1140_epjb_s10051-021-00255-z
    DOI: 10.1140/epjb/s10051-021-00255-z
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