Interstitial carbon and the carbon-carbon pair in silicon: Semiempirical electronic-structure calculations

Burnard, Matthew J.; DeLeo, Gary G.

doi:10.1103/physrevb.47.10217

Cited by 11 publications

(20 citation statements)

References 17 publications

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“…The results obtained by the PBEsol functional only agree with the experimental value in the energetic order for the charge neutral state, while the value is substantially larger. Our HSE calculations yield results that agree with the experiment better than previous theoretical studies, [32][33][34] except for the À1 charge state for which the total energy difference is 0.07 eV, while the experimental value is À0.04 eV. The total energy difference for the charge neutral state is found to be 0.04 eV, which is very close to the experimental value of 0.02 eV, and for the þ1 charge state the value of À0.09 eV is also qualitatively comparable to the experimental result of À0.02 eV.…”

supporting

confidence: 65%

G-centers in irradiated silicon revisited: A screened hybrid density functional theory approach

Wang

Chroneos

Londos

et al. 2014

Journal of Applied Physics

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Electronic structure calculations employing screened hybrid density functional theory are used to gain fundamental insight into the interaction of carbon interstitial (Ci) and substitutional (Cs) atoms forming the CiCs defect known as G-center in silicon (Si). The G-center is one of the most important radiation related defects in Czochralski grown Si. We systematically investigate the density of states and formation energy for different types of CiCs defects with respect to the Fermi energy for all possible charge states. Prevalence of the neutral state for the C-type defect is established.

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supporting

confidence: 65%

G-centers in irradiated silicon revisited: A screened hybrid density functional theory approach

Wang

Chroneos

Londos

et al. 2014

Journal of Applied Physics

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“…This finding is in agreement with several theoretical [57][58][59][60] and experimental 61,62 investigations. Tersoff as well, considers C i to be the ground-state configuration and believes an artifact due to the abrupt C-Si cutoff used in the potential to be responsible for the small value of the tetrahedral forma-TABLE I.…”

Section: A Carbon Interstitials In Various Geometriessupporting

confidence: 94%

“…[57][58][59][60] The C-Si ͗1 0 0͘ dumbbell interstitial is found to be the ground-state configuration of a C defect in Si. The lowest migration path already proposed by Capaz et al 58 is reinforced by an additional improvement of the quantitative conformance of the barrier height calculated in this work ͑0.9 eV͒ with experimentally observed values ͑0.70-0.87 eV͒.…”

Section: Discussionmentioning

confidence: 95%

Defects in carbon implanted silicon calculated by classical potentials and first-principles methods

et al. 2010

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A comparative theoretical investigation of carbon interstitials in silicon is presented. Calculations using classical potentials are compared to first-principles density-functional theory calculations of the geometries, formation, and activation energies of the carbon dumbbell interstitial, showing the importance of a quantummechanical description of this system. In contrast to previous studies, the present first-principles calculations of the interstitial carbon migration path yield an activation energy that excellently matches the experiment. The bond-centered interstitial configuration shows a net magnetization of two electrons, illustrating the need for spin-polarized calculations.

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“…9,12,24 The first two focused on the relative energies of the A and B forms, and in our previous work, we analyzed local modes of the B form only. The findings of the previous calculations relating to the defect energies are summarized in Table IV.…”

Section: Introductionmentioning

confidence: 99%

“…Upon irradiation, mobile silicon interstitials ͑Si i ) can be captured by C s , forming the interstitial carbon defect C i . [1][2][3][4][5][6][7][8][9][10][11] The defect is characterized by two local vibrational bands, at 920 and 931 cm Ϫ1 , whose absorption intensities are in a ratio of approximately 2:1. This suggested to the earliest workers a trigonal defect.…”

Section: Introductionmentioning

confidence: 99%

Dynamic properties of interstitial carbon and carbon-carbon pair defects in silicon

et al. 1997

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Interstitial carbon, C i , defects in Si exhibit a number of unexplained features. The C i defect in the neutral charge state gives rise to two almost degenerate vibrational modes at 920 and 931 cm Ϫ1 whose 2:1 absorption intensity ratio naturally suggests a trigonal defect in conflict with uniaxial stress measurements. The dicarbon, C s -C i , defect is bistable, and the energy difference between its A and B forms is surprisingly small even though the bonding is very different. In the B form appropriate to the neutral charge state, a silicon interstitial is believed to be located near a bond-centered site between two C s atoms. This must give rise to vibrational modes which involve the motion of both C atoms in apparent conflict with the results of photoluminescence experiments. We use an ab initio local density functional cluster method, AIMPRO, to calculate the structure and vibrational modes of these defects and find that the ratio of the absorption intensities of the local modes of C i is in reasonable agreement with experiment even though the structure of the defect is not trigonal. We also show that modes in the vicinity of those detected by photoluminescence for the B form of the dicarbon center involve independent movements of the two C atoms. Finally, the trends in the relative energies of the A and B forms in three charge states are investigated. ͓S0163-1829͑96͒05848-1͔

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Interstitial carbon and the carbon-carbon pair in silicon: Semiempirical electronic-structure calculations

Cited by 11 publications

References 17 publications

G-centers in irradiated silicon revisited: A screened hybrid density functional theory approach

G-centers in irradiated silicon revisited: A screened hybrid density functional theory approach

Defects in carbon implanted silicon calculated by classical potentials and first-principles methods

Dynamic properties of interstitial carbon and carbon-carbon pair defects in silicon

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