Dissemin is shutting down on January 1st, 2025

Published in

Elsevier, Computational Materials Science, 1-2(22), p. 44-48

DOI: 10.1016/s0927-0256(01)00163-x

Links

Tools

Export citation

Search in Google Scholar

Energetics and diffusivity of atomic boron in silicon by density-functional-based tight-binding simulations

Journal article published in 2001 by Paola Alippi ORCID, Luciano Colombo, Paolo Ruggerone
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Red circle
Postprint: archiving forbidden
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

We have applied a density-functional derived tight-binding method (DF-TBMD) to the study of the energetics and the dynamics of boron defects in silicon. This study is motivated by a number of interstitial-driven phenomena observed in experiments, as the transient enhanced diffusion of B atoms in implanted silicon samples together with the formation of immobile B precipitates. We discuss first the DF-TBMD results for equilibrium structures and formation energies of different defect configurations containing a single boron atom and a silicon self-interstitial. Moreover, DF-TBMD molecular dynamics simulations at finite temperature allow us to investigate boron diffusivity in a temperature range between 900 and 1500 K. We provide for the first time a dynamical picture of B diffusion in silicon characterized by a migration energy of 0.7 eV.