Document Type

Article

Publication Date

9-1-2007

Department

Physics and Astronomy

Abstract

We have extended our experimentally constrained molecular relaxation technique [P. Biswas , Phys. Rev. B 71, 54204 (2005)] to hydrogenated amorphous silicon: a 540-atom model with 7.4% hydrogen and a 611-atom model with 22% hydrogen were constructed. Starting from a random configuration, using physically relevant constraints, ab initio interactions, and the experimental static structure factor, we construct realistic models of hydrogenated amorphous silicon. Our models confirm the presence of a high-frequency localized band in the vibrational density of states due to Si-H vibration that has been observed in recent vibrational transient grating measurements on plasma enhanced chemical vapor deposited films of hydrogenated amorphous silicon.

Comments

©Physical Review B
DOI: 10.1103/PhysRevB.76.125210

Publication Title

Physical Review B

Volume

76

Issue

12

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