TY - JOUR
T1 - Hydrogen in crystalline and amorphous silicon. A first principles molecular dynamics study
AU - Buda, F.
AU - Chiarotti, G. L.
AU - Car, R.
AU - Parrinello, M.
N1 - Funding Information:
This work has been supported by the collaborative project SISSA-CINECA, under the sponsorship of the Italian Ministry for Public Education, by the Italian CNR through Progetto Finalizzato Sistemi Informatici e Calcolo Paral-lelo, and by the European Research Office of the US Army. The work at the Ohio State University was supported in part by the DOE-Basic Energy Sciences, Division of Materials Research (F.B.).
PY - 1991/4
Y1 - 1991/4
N2 - Structural and dynamical properties of hydrogen in crystalline and amorphous silicon are analyzed by ab initio molecular dynamics simulations. In the crystalline case we focus mainly on the diffusion process of an isolated positively charged hydrogen impurity at high temperature, finding important dynamical effects. In the amorphous case we analyze the local order and the dynamical properties corresponding to an atomic hydrogen concentration of ~11%, typical of a device quality material. We find that hydrogen atoms form monohydride complexes and show interesting clustering effects. In both crystalline and amorphous cases, our results are in good agreement with available experimental data and give unique insight into the microscopic details of hydrogen incorporation in silicon.
AB - Structural and dynamical properties of hydrogen in crystalline and amorphous silicon are analyzed by ab initio molecular dynamics simulations. In the crystalline case we focus mainly on the diffusion process of an isolated positively charged hydrogen impurity at high temperature, finding important dynamical effects. In the amorphous case we analyze the local order and the dynamical properties corresponding to an atomic hydrogen concentration of ~11%, typical of a device quality material. We find that hydrogen atoms form monohydride complexes and show interesting clustering effects. In both crystalline and amorphous cases, our results are in good agreement with available experimental data and give unique insight into the microscopic details of hydrogen incorporation in silicon.
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U2 - 10.1016/0921-4526(91)90110-Z
DO - 10.1016/0921-4526(91)90110-Z
M3 - Article
AN - SCOPUS:0026138669
SN - 0921-4526
VL - 170
SP - 98
EP - 104
JO - Physica B: Physics of Condensed Matter
JF - Physica B: Physics of Condensed Matter
IS - 1-4
ER -