Energy level(s) of the dissociation product of the 1.014 eV photoluminescence copper center in n-type silicon determined by photoluminescence and deep-level transient spectroscopy

Nakamura, Minoru; Murakami, Susumu; Udono, Haruhiko

doi:10.1063/1.4813878

Cited by 3 publications

(1 citation statement)

References 23 publications

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“…The behavior of Cu in Si has been considered extensively by experimentalists [40][41][42][43][44] as well as by theoreticians [45][46][47][48][49][50][51][52][53][54][55][56][57]. For a long time, the Cu concentration that was detrimental to device performance was uncertain, and reliable techniques for measuring the Cu contamination level was unavailable [19].…”

Section: Introductionmentioning

confidence: 99%

Hybrid-Functional Calculations of the Copper Impurity in Silicon

2017

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We calculate formation energies and transition levels for copper-related defects in silicon using the screened hybrid functional of Heyd, Scuseria, and Enzernhof HSE06. We considered Cu siting on interstitial sites (Cu i), substitutional site (Cu Si), Cu Si-Cu i pair, a complex formed of substitutional Cu and intersititial hydrogen (Cu Si-H i) and a complex formed of a substitutional Cu and three interstitial Cu (Cu Si-3Cu i). We find that Cu i is a fast diffuser, with migration barrier of only 0.19 eV, in good agreement with experimental values. Cu i is a shallow donor and its formation energy is lower than that of Cu Si for all Fermi level positions in the band gap. Cu Si , on the other hand, induce levels in the gap, which are related to the occupation of antibonding states originated from the coupling between the Cu 3d states (t (d) 2), resonant in the valence band, and the vacancy-induced gap states (t (p) 2). The stable charge states of Cu Si in the gap are +1, 0,-1, and-2. The transition levels of Cu Si-Cu i and Cu Si-H i are closely related to the levels of isolated Cu Si : a donor level (+/0) near the valence band, an acceptor level near mid gap, and a double acceptor level in the upper part of the gap. The calculated transition levels are in good agreement with experimental results, and the formation energies explain the observed solubility.

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