Experimentally Constrained Molecular Relaxation: The Case of Hydrogenated Amorphous Silicon

Authors

Parthapratim Biswas, University of Southern MississippiFollow
Raymond Atta-Fynn, University of Texas at ArlingtonFollow
D. A. Drabold, Ohio University

Document Type

Article

Publication Date

9-1-2007

Department

Physics and Astronomy

School

Mathematics and Natural Sciences

Abstract

We have extended our experimentally constrained molecular relaxation technique [P. Biswas et al., 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

Recommended Citation

Biswas, P., Atta-Fynn, R., Drabold, D. (2007). Experimentally Constrained Molecular Relaxation: The Case of Hydrogenated Amorphous Silicon. Physical Review B, 76(12).
Available at: https://aquila.usm.edu/fac_pubs/1930