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The structure and properties of (aluminum, oxygen) defect complexes in silicon

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5 Author(s)
Shi, Tingting ; Department of Physics and Astronomy, The University of Toledo, 2801 Bancroft Street, Toledo, Ohio 43606, USA ; Yin, Wan-Jian ; Wu, Yelong ; Al-Jassim, Mowafak
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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 Ali-2Oi complexes may explain the experimental observation that the coexistence of Al and O results in reduced carrier lifetime in Si wafers.

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Journal of Applied Physics  (Volume:114 ,  Issue: 6 )