Large and Realistic Models of Amorphous Silicon

Authors

Dale Ingram, Ohio UniversityFollow
Bishal Bhattarai, Ohio UniversityFollow
Parthapratim Biswas, University of Southern MississippiFollow
David A. Drabold, Ohio UniversityFollow

Document Type

Article

Publication Date

7-15-2018

Department

Physics and Astronomy

School

Mathematics and Natural Sciences

Abstract

Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed structural modeling algorithm known as force-enhanced atomic refinement (FEAR) provides results in agreement with experimental neutron and X-ray diffraction data while producing a total energy below conventional schemes. We also show that a large model (∼ 500 atoms) and a complete basis is necessary to properly describe vibrational and thermal properties. We compute the density for a-Si, and compare with experimental results.

Comments

© 2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/.

Publication Title

Journal of Non-Crystalline Solids

Volume

492

First Page

27

Last Page

32

Recommended Citation

Ingram, D., Bhattarai, B., Biswas, P., Drabold, D. A. (2018). Large and Realistic Models of Amorphous Silicon. Journal of Non-Crystalline Solids, 492, 27-32.
Available at: https://aquila.usm.edu/fac_pubs/15101