By means of density-functional based tight-binding molecular-dynamics (DF-TBMD) simulations, we investigated the diffusion dynamics of boron in crystalline silicon. First, the energetics of single B defects in silicon, given by the present model, has been compared to first-principle results, and a discussion is provided on the overall accuracy of the DF-TBMD parametrization. We then computed the migration energy in the range 900-1500 K, obtaining a value 0.66 eV, By direct analysis of computer-generated trajectories, we show that B diffusion is a self-interstitial assisted process, displaying no kick-out events. Rather, Si-B pairs clearly diffuse through an interstitialcy mechanism. We predict a diffusion pre-exponential factor d(B)(o) = 1.1 x 10(-3) cm(2)/s.

Atomic-scale characterization of boron diffusion in silicon

COLOMBO, LUCIANO;RUGGERONE, PAOLO;
2001-01-01

Abstract

By means of density-functional based tight-binding molecular-dynamics (DF-TBMD) simulations, we investigated the diffusion dynamics of boron in crystalline silicon. First, the energetics of single B defects in silicon, given by the present model, has been compared to first-principle results, and a discussion is provided on the overall accuracy of the DF-TBMD parametrization. We then computed the migration energy in the range 900-1500 K, obtaining a value 0.66 eV, By direct analysis of computer-generated trajectories, we show that B diffusion is a self-interstitial assisted process, displaying no kick-out events. Rather, Si-B pairs clearly diffuse through an interstitialcy mechanism. We predict a diffusion pre-exponential factor d(B)(o) = 1.1 x 10(-3) cm(2)/s.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11584/96039
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 44
  • ???jsp.display-item.citation.isi??? 42
social impact