Vibrations of the Interstitial Oxygen Pairs in Silicon

Pesola, M.; Boehm, J. von; Nieminen, Risto M.

doi:10.1103/physrevlett.82.4022

Cited by 36 publications

(28 citation statements)

References 25 publications

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“…2͑c͔͒, ͑ii͒ the migration of O 2 through a saddle-point configuration with one oxygen atom in a bond center and the other in a Y-lid position (O i -O y ), 26 and ͑iii͒ the migration of O 2 via a skewed O i -Si-Si-O i structure. 40 The calculated migration energies, defined as the difference between the maximum and minimum values of the formation energy, are summarized in Table I together with the results from other calculations.…”

Section: Migration Of Oxygen Complexesmentioning

confidence: 99%

“…The supercell size, the lattice constant, and the cutoff energy were tested in previous calculations. [40][41][42][43] The structures are obtained by allowing all ionic coordinates to relax without any constraints until the largest remaining Hellman-Feynman force component is less than 1 meV/Å. The migration paths and barriers are obtained by moving the oxygen complexes as follows.…”

Section: Methodsmentioning

confidence: 99%

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First-principles study of migration, restructuring, and dissociation energies of oxygen complexes in silicon

et al. 2002

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Migration, restructuring, and dissociation energies of oxygen complexes in silicon are studied theoretically through density-functional total-energy calculations. We find that the stablest oxygen complexes are straight chains that also have the lowest migration energies. The calculated migration energies decrease from 2.3 eV for an interstitial oxygen atom (O i ) to low values of 0.4 -1.6 eV for O 2 -O 9 chains and 1.9-2.2 eV for longer chains. The oxygen chains ͑which are thermal double donors͒ are expected to grow so that the migrating oxygen chains capture less-mobile but abundant O i 's: O n ϩO i →O nϩ1 . Restructuring energies of chains with a side O i into straight oxygen chains are 1.9-2.5 eV. Restructuring gives an essential contribution to the fast diffusion. We find that the shorter O 2 -O 9 chains dissociate primarily by ejecting one of the outermost oxygen atoms.

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Section: Migration Of Oxygen Complexesmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

First-principles study of migration, restructuring, and dissociation energies of oxygen complexes in silicon

et al. 2002

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“…The IR bands at 975, 988, 999, and 1013 cm 21 are assigned to TDD1, TDD2, TDD3, and staggered oxygen dimer, respectively [3][4][5][6], while the 1005 cm 21 band has been variably interpreted as a TDD $ TDD4 [4], oxygen dimer (O 2 ) [7], or oxygen trimer (O 3 ) [8]. The TDD formation is found to take place in two stages: The first stage mainly due to the formation of the 975 cm 21 band with a low activation energy of 1.2 eV [9] and the second stage due to the later TDD's with an activation energy of 1.7-1.8 eV [9][10][11][12].…”

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confidence: 99%

Aggregation Kinetics of Thermal Double Donors in Silicon

et al. 2001

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A general kinetic model based on accurate density-functional-theoretic total-energy calculations is introduced to describe the aggregation kinetics of oxygen-related thermal double donors (TDD's) in silicon. The calculated kinetics, which incorporates the reactions of associations, dissociations, and isomerizations of all relevant oxygen complexes, is in agreement with experimental annealing studies. The aggregation of TDD's takes place through parallel-consecutive reactions where both mobile oxygen dimers and fast migrating chainlike TDD's capture interstitial oxygen atoms.

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“…1͑b͒ and 1͑c͒ resemble those of the staggered dimer. 22,23 The calculated frequency of 987 cm Ϫ1 lies closest to the experimental frequency of 1005 cm Ϫ1 and is thus identified with this ͑Table I͒.…”

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confidence: 99%

“…Therefore, in this case we use an elongated 108-atom-site supercell that gives an intercell distance of 22 Å along the ͓110͔ direction. The procedure and program by Köhler et al 21 used earlier for O i and vacancy-oxygen complexes, [22][23][24] are used in calculating the present LVM's. Every atom vibrating in an LVM is displaced to all six Cartesian directions from its equilibrium position, the electronic structure for this configuration is optimized, and the resulting Hellman-Feynman forces are calculated.…”

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confidence: 99%

Local vibrations of thermal double donors in silicon

et al. 2002

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The local vibrational modes ͑LVM's͒ of the oxygen chains assigned to thermal double donors ͑TDD's͒ and other related oxygen defects in silicon are studied using accurate total-energy calculations. We find that the calculated LVM frequencies as well as their isotopic shifts and charge-state dependences ͑temperature dependences͒ for the oxygen chains agree closely with the corresponding experimental quantities, which supports our assignments of the O 2i -O 2r chain to TDD1 and the O i -O nr -O i chains to TDDn (nϾ1) (O i is an interstitial oxygen and O r a threefold coordinated oxygen belonging to a ring͒.

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Vibrations of the Interstitial Oxygen Pairs in Silicon

Cited by 36 publications

References 25 publications

First-principles study of migration, restructuring, and dissociation energies of oxygen complexes in silicon

First-principles study of migration, restructuring, and dissociation energies of oxygen complexes in silicon

Aggregation Kinetics of Thermal Double Donors in Silicon

Local vibrations of thermal double donors in silicon

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