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

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

doi:10.1063/1.4818515

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

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

Materials Science

University of Toledo

Research output: Contribution to journal › Article › peer-review

5 Scopus Citations

Abstract

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

Original language	American English
Article number	Article No. 063520
Number of pages	5
Journal	Journal of Applied Physics
Volume	114
Issue number	6
DOIs	https://doi.org/10.1063/1.4818515 https://doi.org/10.1063/1.4818515
State	Published - 14 Aug 2013

NREL Publication Number

NREL/JA-5200-60519

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

abstract = "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.",

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T1 - The Structure and Properties of (Aluminum, Oxygen) Defect Complexes in Silicon

AU - Shi, Tingting

AU - Yin, Wan Jian

AU - Wu, Yelong

AU - Al-Jassim, Mowafak

AU - Yan, Yanfa

PY - 2013/8/14

Y1 - 2013/8/14

N2 - 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.

AB - 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.

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DO - 10.1063/1.4818515

M3 - Article

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VL - 114

JO - Journal of Applied Physics

JF - Journal of Applied Physics

IS - 6

M1 - Article No. 063520

ER -

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

Abstract

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