The carbon-substitutional–carbon-interstitial (CsCi) defect pair in silicon from hybrid functional calculations

Ouma, Cecil Naphtaly Moro; Meyer, W.E.

doi:10.1016/j.commatsci.2016.03.033

Cited by 6 publications

(3 citation statements)

References 39 publications

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“…A large number of simulation papers has been devoted to carbon defects in silicon in the past, starting from the early 1990s. [ 4–6,10–19 ] In most of the cases, defects containing two heteroatoms have been considered, possibly in combination with intrinsic defects such as V (vacancy) and Si i ( i stands for interstitial): V , N , and O in ref. [18], V and P in ref.…”

Section: Introductionmentioning

confidence: 99%

Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra

et al. 2020

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The infrared (IR) and Raman spectra of eight substitutional carbon defects in silicon are computed at the quantum mechanical level by using a periodic supercell approach based on hybrid functionals, an all electron Gaussian type basis set and the CRYSTAL code. The single substitutional C s case and its combination with a vacancy (C s V and C s SiV) are considered first. The progressive saturation of the four bonds of a Si atom with C is then examined. The last set of defects consists of a chain of adjacent carbon atoms C i s , with i = 1-3. The simple substitutional case, C s , is the common first member of the three sets. All these defects show important, very characteristic features in their IR spectrum. One or two C related peaks dominate the spectra: at 596 cm −1 for C s (and C s SiV, the second neighbor vacancy is not shifting the C s peak), at 705 and 716 cm −1 for C s V, at 537 cm −1 for C 2 s and C 3 s (with additional peaks at 522, 655 and 689 for the latter only), at 607 and 624 cm −1 , 601 and 643 cm −1 , and 629 cm −1 for SiC 2 s , SiC 3 s , and SiC 4 s , respectively. Comparison with experiment allows to attribute many observed peaks to one of the C substitutional defects. Observed peaks above 720 cm −1 must be attributed to interstitial C or more complicated defects. K E Y W O R D Sab initio calculation, IR and Raman spectra, silicon, substitutional carbon defect

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Section: Introductionmentioning

confidence: 99%

Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra

et al. 2020

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“…A large number of papers based on quantum mechanical approaches have been devoted to carbon defects in silicon in the past, starting from the early nineties. [10][11][12][15][16][17][18][19][20][21][22][23][24] In most of the cases, Associating an experimental infrared (IR), Raman or EPR signal to a specific defect is always challenging and, very often, controversial. This is all the more true when more than a single defect is present, because the features of one defect can be altered by the other.…”

Section: Introductionmentioning

confidence: 99%

“…A large number of papers based on quantum mechanical approaches have been devoted to carbon defects in silicon in the past, starting from the early nineties 10–12,15–24 . In most of the cases, defects containing two heteroatoms have been considered, possibly in combination with intrinsic defects such as V (vacancy) and Si i : V, N, and O in Reference 23, V and P in Reference 24, C i and O i in Reference 21 and 22, H and C i in Reference 12.…”

Section: Introductionmentioning

confidence: 99%

Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra

et al. 2021

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The Infrared (IR) and Raman spectra of various interstitial carbon defects in silicon are computed at the quantum mechanical level by using an all electron Gaussian type basis set, the hybrid B3LYP functional and the supercell approach, as implemented in the CRYSTAL code (Dovesi et al. J. Chem. Phys. 2020, 152, 204111). The list includes two h100i split interstitial I XY defects, namely I CC and I CSi , a couple of related defects that we indicate as I X I Y , the so called C i C 0 s in its A and B form, as well as SiC i Si and C s C i C s , in which the interstitial carbon atom is twofold coordinated. The second undergoes a large relaxation, and the final configuration is close to I CC C s. Geometries, relative stabilities, electronic, and vibrational properties are analysed. All these defects show characteristic features in their IR spectrum (above 730 cm −1), whereas the Raman spectrum is dominated, in most of the cases, by the pristine silicon peak at 530 cm −1 , that hides the defect peaks.

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Hybrid functional study of hydrogen passivation in carbon-oxygen related defect complexes in silicon

Abdurrazaq

Meyer

2019

Physica B: Condensed Matter

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The carbon-substitutional–carbon-interstitial (CsCi) defect pair in silicon from hybrid functional calculations

Cited by 6 publications

References 39 publications

Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra

Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra

Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra

Hybrid functional study of hydrogen passivation in carbon-oxygen related defect complexes in silicon

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