Simulations of boron doping in a-Si:H

The doping efficiency of B in a-Si:H is usually explained by the argument that almost all of the B is incorporated into three-fold coordinated sites and that B is inert or non-doping in this configuration. Using ab initio molecular dynamics (MD), we have computed the energetics and doping (electronic structure) consequences of B incorporation into a-Si:H both with and without H passivation. Our results indicate that the conventional view is in error and that the doping efficiency is primarily due to H passivation. Studies of P in a-Si:H show that the conventional view of that dopant is correct. (C) 1998 Elsevier Science B.V. All rights reserved.