Physics and Astronomy
Mathematics and Natural Sciences
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.
Physical Review B
(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