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First Principles Study of Boron in Amorphous Silicon

Published online by Cambridge University Press:  01 February 2011

Iván Santos ,
Wolfgang Windl ,
Lourdes Pelaz  and
Luis Alberto Marqués
Iván Santos
Affiliation:
[email protected], Universidad de Valladolid, Dpto. de Electricidad y Electrónica, E.T.S.I. Telecomunicación, Campus Miguel Delibes s/n, 47011 Valladolid, Valladolid, N/A, Spain
Wolfgang Windl
Affiliation:
[email protected], The Ohio State University, Dept. Materials Science and Engineering, Columbus, OH, 43201, United States
Lourdes Pelaz
Affiliation:
[email protected], Universidad de Valladolid, Dpto. Electricidad y Electrónica, Valladolid, N/A, Spain
Luis Alberto Marqués
Affiliation:
[email protected], Universidad de Valladolid, Dpto. Electricidad y Electrónica, Valladolid, N/A, Spain
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Abstract

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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1070: Symposium E – Doping Engineering for Front-End Processing , 2008 , 1070-E05-07
Copyright
Copyright © Materials Research Society 2008

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