Universidad de Valladolid

Universidad de Valladolid

First principles study of boron in amorphous silicon

I. Santos, W. Windl, L. Pelaz and L. A. Marqués

MRS Symposium Proceedings 1070, E05-07 (2008)


We 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.

DOI: 10.1557/PROC-1070-E05-07

PDF: First principles study of boron in amorphous silicon

Funded by: