First-Principles Study of Boron Diffusion in Silicon

Abstract

In this Letter we investigate boron diffusion as a function of the Fermi-level position in crystalline silicon using ab initio calculations. Based on our results, a new mechanism for B diffusion mediated by Si self-interstitials is proposed. Rather than kick out of B into a mobile channel, we find a direct diffusion mechanism for the boron-interstitial pair for all Fermi-level positions. Our activation energy of $3.5--3.8$ eV, migration barrier of $0.4--0.7$ eV, and diffusion-length exponent of $\ensuremath{-}0.6$ to $\ensuremath{-}0.2$ eV are in excellent agreement with experiment.

Keywords

BoronDiffusionSiliconMaterials scienceFermi levelAb initioExponentCondensed matter physicsAb initio quantum chemistry methodsFermi energyAtomic physicsMolecular physicsChemical physicsPhysicsThermodynamicsElectronNuclear physicsOptoelectronics

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Publication Info

Year: 1999
Type: article
Volume: 83
Issue: 21
Pages: 4345-4348
Citations: 215
Access: Closed

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APA Style

                            
                                
                                    Wolfgang Windl, 
                                
                                    Marius M. Bunea, 
                                
                                    R. Stumpf
                                
                                et al.
                            
                            (1999). 
                            First-Principles Study of Boron Diffusion in Silicon. 
                            Physical Review Letters
                            , 83
                            (21)
                            , 4345-4348.
                            https://doi.org/10.1103/physrevlett.83.4345
                        

Identifiers

DOI: 10.1103/physrevlett.83.4345

Data Quality

Data completeness: 77%