Tight-binding parameters for silicon-boron interactions with application to boron-defect pairs in crystalline silicon

Rasband, Paul B.; Horsfield, Andrew P.; Clancy, Paulette

doi:10.1080/13642819608239113

Cited by 8 publications

(10 citation statements)

References 32 publications

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“…But, the k-point sampling is very important in order to obtain satisfactory TB results. 12 We studied the system size effects by using different k-point sets in this article. For the selfinterstitial, we found that the relaxed structure of the defect was not sensitive to the k-point set used.…”

Section: System Size Effectsmentioning

confidence: 63%

Tight-binding studies of the tendency for boron to cluster in c-Si. II. Interaction of dopants and defects in boron-doped Si

Luo

Rasband

Clancy

et al. 1998

Journal of Applied Physics

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Tight-binding studies of the tendency for boron to cluster in c-Si . I. Development of an improved boron-boron model Clusters containing up to five boron atoms were considered as extended defects within a crystalline Si matrix. Tight-binding calculations suggest that a cluster containing two boron atoms occupying substitutional sites is stable, unlike any other small boron cluster that we studied. The formation energy increases when a third and fourth substitutional boron atom is added to the cluster. Estimates of the equilibrium concentration, using tight-binding-derived formation energies and formation entropies from the Stillinger-Weber model, indicate that B 2 clusters become important when the boron doping level is ϳ10 18 cm Ϫ3 , well below the solubility limit. In contrast, the formation energy of defect clusters involving an interstitial ͑B n I clusters, nϭ1 -5, in their preferred charge states͒ decreases with increasing cluster size, down to 0.6 eV for B 5 I in a Ϫ5 charge state. None had formation energies that would lead to stable bound clusters. Several B n I clusters were found to be considerably more stable than isolated Si self-interstitials ͑by 1-2 eV͒, the B S B I cluster, assumed in some continuum modeling codes to be important, was not a particular interesting defect structure ͑a formation energy in the Ϫ2 charge state, E F Ϫ2 , of 2.8 eV͒. There seemed to be little energetic penalty for creating clusters larger than about B 5 I, in good agreement with Sinno and Brown's Stillinger-Weber studies of self-interstitial clusters in Si ͓Mater. Res. Soc. Symp. Proc. 378, 95 ͑1997͔͒. Some support was found for the suggestion of Pelaz et al. ͓Appl. Phys. Lett. 70, 2285 ͑1997͔͒ that BI 2 is a nucleation site for boron clustering. Boron clusters involving a boron interstitial were generally found to be less likely to form than analogous clusters involving a Si self-interstitial. B 2 clusters involving vacancies are not energetically favored, confirming the known tendency for boron to diffuse via an interstitial mechanism rather than vacancies. These results suggest that boron clusters could serve as traps, which slow the diffusion of self-interstitials under conditions of interstitial supersaturation in highly doped silicon, consistent with experimental evidence.

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Section: System Size Effectsmentioning

confidence: 63%

Tight-binding studies of the tendency for boron to cluster in c-Si. II. Interaction of dopants and defects in boron-doped Si

Luo

Rasband

Clancy

et al. 1998

Journal of Applied Physics

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“…Three additional parameters ͑m, m c , and 0 ͒ are involved in this term. As shown in Table I, GSP parameters are already available for all the interatomic interactions involved in B clusters in Si, i.e., Si-Si interactions, 12 Si-B interactions, 13 and the B-B model parameters we recently published. 11 However, application of our B-B model to preliminary studies of boron clusters showed that the binding energies predicted by this model were unreasonably large ͑e.g., more than 4 eV for the B 2 substitutional cluster͒, and imply that, at equilibrium, most of the dopant in the silicon crystal exists in cluster form.…”

Section: Tight-binding Model For Boronmentioning

confidence: 99%

“…However, the three B-B parameters associated with the pair potential ͑m, m c , and 0 ͒ were fitted to total energies of the same supercells, rather than differences in total energies as was done with the Si-Si and Si-B sets. 13 It is possible that this difference in the fitting procedure is responsible for the unexpected 0 value.…”

Section: Tight-binding Model For Boronmentioning

confidence: 99%

Tight-binding studies of the tendency for boron to cluster in c-Si. I. Development of an improved boron–boron model

Rasband

Clancy

Roberts

1998

Journal of Applied Physics

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Articles you may be interested inCoordination-resolved local bond contraction and electron binding-energy entrapment of Si atomic clusters and solid skinsTight-binding studies of the tendency for boron to cluster in c-Si. II. Interaction of dopants and defects in borondoped SiA tight-binding model for B-B interactions has been developed to study the stability of small boron clusters in crystalline silicon. The model was produced by fitting to the band structure determined by local-density approximation calculations on periodic supercells. This model is able to reproduce, relatively accurately, the cohesive energy of free boron clusters as determined by self-consistent field and configuration-interaction calculations.

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“…Rasband et al [23] have studied the convergence of intrinsic defect formation energies with respect to potential cutoff distance as well as number of points used to sample the Brillouin zone. Considering isolated vacancies as a test case, they found these variables to affect only very slightly the unrelaxed formation energy, while the effect of relaxation can be sizable.…”

Section: Basicsmentioning

confidence: 99%

Tight-binding molecular-dynamics studies of defects and disorder in covalently bonded materials

Lewis

Mousseau

1998

Computational Materials Science

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Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials -in particular the interplay between structural and electronic properties -bridging the gap between empirical methods which, while fast and efficient, lack transferability, and ab initio approaches which, because of excessive computational workload, suffer from limitations in size and run times. In this short review article, we examine several recent applications of TBMD in the area of defects in covalently-bonded semiconductors and the amorphous phases of these materials.

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Tight-binding parameters for silicon-boron interactions with application to boron-defect pairs in crystalline silicon

Cited by 8 publications

References 32 publications

Tight-binding studies of the tendency for boron to cluster in c-Si. II. Interaction of dopants and defects in boron-doped Si

Tight-binding studies of the tendency for boron to cluster in c-Si. II. Interaction of dopants and defects in boron-doped Si

Tight-binding studies of the tendency for boron to cluster in c-Si. I. Development of an improved boron–boron model

Tight-binding molecular-dynamics studies of defects and disorder in covalently bonded materials

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