Author:
Santos Iván,Windl Wolfgang,Pelaz Lourdes,Marqués Luis Alberto
Abstract
ABSTRACTWe have carried out an ab initio simulation study of boron in amorphous silicon. In order to understand the possible structural environments of B atoms, we have studied substitutional-like (replacing one Si atom in the amorphous cell by a B atom) and interstitial-like (adding a B atom into an interstitial space) initial configurations. We have evaluated the Fermi-level dependent formation energy of the neutral and charged (±1) configurations and the chemical potential for the neutral ones. For the interstitial-like boron atom, we have find an averaged formation energy of 1.5 eV. For the substitutional case, we have found a dependence of the chemical potential on the distance to Si neighbors, which does not appear for the interstitial ones. From MD simulations, we could observe a diffusion event for an interstitial-like boron atom with a migration barrier of 0.6 eV.
Publisher
Springer Science and Business Media LLC
Reference28 articles.
1. First-Principles Study of Boron Diffusion in Silicon
2. Rapid thermal annealing of boron‐implanted silicon using an ultrahigh power arc lamp
3. 7. Venezia V. C. , Duffy R. , Pelaz L. , Aboy M. , Heringa A. , Griffin P. B. , Wang C. C. , Hopstaken M. J. P. , Tamminga Y. , Dao T. , Pawlak B. J. and Roozeboom F. , International Electron De-vices Meeting Technical Digest 2003, 489–492 (2003).
4. Nudged elastic band method for finding minimum energy paths of transitions
5. Trap‐limited interstitial diffusion and enhanced boron clustering in silicon