Date of Award

Summer 2019

Degree Type


Degree Name

Doctor of Philosophy (PhD)


Mathematics and Natural Sciences

Committee Chair

Parthpratim Biswas

Committee Chair School

Mathematics and Natural Sciences

Committee Member 2

Chris Winstead

Committee Member 2 School

Mathematics and Natural Sciences

Committee Member 3

Khin Maung Maung

Committee Member 3 School

Mathematics and Natural Sciences

Committee Member 4

Ras B. Pandey

Committee Member 4 School

Mathematics and Natural Sciences

Committee Member 5

Gopinath Subramanian

Committee Member 5 School

Polymer Science and Engineering


The microstructure of voids in pure and hydrogen-rich amorphous silicon (a:Si) network was studied in ultra-large models of amorphous silicon, using classical and quantum- mechanical simulations, on the nanometer length scale. The nanostructure, particularly voids of device grade ultra-large models of a:Si was studied, in which observed three-dimensional realistic voids were extended using geometrical approach within the experimental limit of void-volume fractions. In device-grade simulated models, the effect of void morphology; size, shape, number density, and distribution on simulated scattering intensities in small- angle region were investigated. The evolution of voids on annealing below the crystallization temperature (≤ 800 K) was examined, where the extent of the void reconstruction was reported by using high-quality three-dimensional rendering software and calculating an average size and volume of the voids. Additionally, the role of bonded and non-bonded hydrogens near the vicinity of the void’s wall in a:Si network was observed.

Our simulated results suggested that, in extended void structures, X-ray scattering intensities in the small- angle region were sensitive to the number density, size, shape and the distribution of the voids in unequal strength. In both classical and local ab initio molecular dynamics models of a:Si, the reconstruction of the voids were observed but in later models, with and without present hydrogen reconstruction effect was observed greater. The distribution and dynamics of bonded and non-bonded hydrogen in heavily hydrogenated (≥ 14 at.%) ultra-large models of a:Si suggested that, void’s wall were decorated with more silicon dihydride (SiH2) bonds and 9-13% of the total H were realized as molecular hydrogen (H2) respectively from 300 K- 800 K annealing temperature. This work suggested that, a:Si sample with≥14 at.% H and ≤ 0.2% volume-fraction of voids, may be appropriate for interface hydrogenated amorphous silicon/crystalline silicon (a:Si:H/c-Si) material used in heterojunction silicon solar cell to obtain the better-passivated surface due to the presence of mobile non-bonded hydrogens.