Ab initio modeling of boron clustering in silicon

Abstract

We present results of ab initio calculations for the structure and energetics of boron-interstitial clusters in Si and a respective continuum model for the nucleation, growth, and dissolution of such clusters. The structure of the clusters and their possible relationship to boron precipitates and interstitial-cluster formation are discussed. We find that neither the local-density approximation nor the generalized-gradient approximation to the density-functional theory result in energetics that predict annealing and activation experiments perfectly well. However, gentle refitting of the numbers results in a model with good predictive qualities.

Keywords

NucleationAb initioBoronCluster (spacecraft)SiliconAnnealing (glass)Local-density approximationDensity functional theoryEnergeticsMaterials scienceCluster analysisAb initio quantum chemistry methodsChemical physicsThermodynamicsDissolutionChemistryMolecular physicsComputational chemistryPhysical chemistryPhysicsMoleculeMetallurgyMathematics

Affiliated Institutions

Motorola (United States) US

Related Publications

Atomistic modeling of deactivation and reactivation mechanisms in high-concentration boron profiles

Marı́a Aboy , Lourdes Pelaz , Luis A. Marqués +5 more

We use kinetic nonlattice Monte Carlo atomistic simulations to investigate the physical mechanisms for boron cluster formation and dissolution at very high B concentrations, and...

2003 Applied Physics Letters 33 citations

Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite

Georg Kresse , J. Furthmüller , J. Hafner

The phonon dispersion relations of diamond and graphite are calculated using an ab initio force constant method. The force constants are calculated via a self-consistent superce...

1995 Europhysics Letters (EPL) 775 citations

Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

Georg Kresse , J. Häfner

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-tem...

1994 Physical review. B, Condensed matter 21484 citations

Ab initiomolecular dynamics for liquid metals

Georg Kresse , J. Häfner

We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-d...

1993 Physical review. B, Condensed matter 42679 citations

Ab initiocalculation of phonon dispersions in semiconductors

Paolo Giannozzi , Stefano de Gironcoli , P. Pavone +1 more

The density-functional linear-response approach to lattice-dynamical calculations in semiconductors is presented in full detail. As an application, we calculate complete phonon ...

1991 Physical review. B, Condensed matter 1823 citations

Publication Info

Year: 2000
Type: article
Volume: 77
Issue: 13
Pages: 2018-2020
Citations: 89
Access: Closed

External Links

View on DOI.org

Social Impact

Altmetric

Ab initio modeling of boron clustering in silicon

PlumX Metrics

Social media, news, blog, policy document mentions

Citation Metrics

OpenAlex

Cite This

APA Style

                            
                                    Xiangyang Liu, 
                                
                                    Wolfgang Windl, 
                                
                                    Michael P. Masquelier
                                
                            (2000). 
                            <i>Ab initio</i> modeling of boron clustering in silicon. 
                            Applied Physics Letters
                            , 77
                            (13)
                            , 2018-2020.
                            https://doi.org/10.1063/1.1313253

Identifiers

DOI: 10.1063/1.1313253

<i>Ab initio</i> modeling of boron clustering in silicon