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

A. G. Marinopoulos ()
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A. G. Marinopoulos: University of Coimbra

The European Physical Journal B: Condensed Matter and Complex Systems, 2022, vol. 95, issue 1, 1-9

Abstract: 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

Date: 2022
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DOI: 10.1140/epjb/s10051-021-00255-z

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