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Barium disilicide is a semiconductor with promising photovoltaic properties. A good understanding of its defects is mandatory to build efficient devices. For the first time, we systematically studied such defects in a series of Barium disilicide samples synthetized in Barium rich and Silicon rich conditions by a combination of Electron Paramagnetic Resonance (EPR), Photoluminescence (PL) and DFT. We characterised up to 5 paramagnetic defects centres and up to 3 PL centres. We were able to identify at least two to three of them. More importantly, we showed that complex defects involving a silicon vacancy or a silicon interstitial in interaction with a nearby oxygen atom are mandatory to successfully understand our data. These complex oxygenated defects form spontaneously and are very stable. Their presence rationalises previous experiments reported in the literature, in particular the increase of photoresponse upon hydrogen passivation.

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• Creative Commons BY Attribution 4.0 International
  

Keyword: silicide, semiconductor, point defects, electron paramagnetic resonance, density functional theory

Date published: 2024-07-29

Publisher: Elsevier BV

Journal:

• ACTA MATERIALIA (ISSN: 13596454) vol. 278 120230

Funding:

• JSPS JP16K06713 (科研費)
• JSPS JP17K18865 (科研費)
• JSPS JP18H03767 (科研費)
• JSPS JP22H00268 (科研費)

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1016/j.actamat.2024.120230

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Updated at: 2024-08-26 12:30:40 +0900

Published on MDR: 2024-08-26 12:30:40 +0900