The Structure and Properties of (Aluminum, Oxygen) Defect Complexes in Silicon

Tingting Shi, Wan Jian Yin, Yelong Wu, Mowafak Al-Jassim, Yanfa Yan

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5 Scopus Citations


The atomic structure and electronic properties of aluminum (Al)-related defect complexes in silicon (Si) are investigated using first-principles calculations. Individual substitutional Al (AlSi), interstitial Al (Ali) and their possible complex configurations with oxygen (O) atoms are studied. We find a unique stable complex configuration consisting of an Ali and an oxygen dimer, Ali-2Oi, which introduces deep levels in the band gap of Si. The formation energies of the Ali-2Oi complexes could be lower than that of individual Ali atoms under oxygen-rich conditions. The formation of Al i-2Oi complexes may explain the experimental observation that the coexistence of Al and O results in reduced carrier lifetime in Si wafers.

Original languageAmerican English
Article numberArticle No. 063520
Number of pages5
JournalJournal of Applied Physics
Issue number6
StatePublished - 14 Aug 2013

NREL Publication Number

  • NREL/JA-5200-60519


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