Date of Award

12-2025

Degree Type

Masters Thesis

Degree Name

Master of Science (MS)

School

Mathematics and Natural Sciences

Committee Chair

Dr. Parthapratim Biswas

Committee Chair School

Mathematics and Natural Sciences

Committee Member 2

Dr. Khin Maung Maung

Committee Member 2 School

Mathematics and Natural Sciences

Committee Member 3

Dr. Katja Biswas

Committee Member 3 School

Mathematics and Natural Sciences

Committee Member 4

Dr. Sungwook Lee

Committee Member 4 School

Mathematics and Natural Sciences

Abstract

We studied the structural properties of amorphous silicon (a-Si) through Voronoi volume analysis. Amorphous silicon exhibits a lack of long-range ordering, which leads to topological disorder, and it affects the atomic structure. Voronoi volumes of different a-Si structures have been measured by using Monte Carlo simulations, and the distribution of Voronoi volume is approximately Gaussian, which becomes smoother with increasing model size. It is well known from different studies that the average bond angle of amorphous Si is about 109.4°, which corresponds to the ideal tetrahedral angle. In our work, we calculated the bond angle distribution for the different amorphous structures we studied. Our find- ings demonstrate that the Voronoi volume of a specific site diminishes as the average bond angle approaches the ideal tetrahedral angle. Furthermore, if the average bond length of a particular site increases, the Voronoi volume correspondingly increases. Which suggests a correlation between local atomic arrangements and the atomic packing density. Additionally, the influence of minimum and maximum bond angles and bond lengths on Voronoi volume was analyzed. Moreover, we studied the impact of thermal disturbance on Voronoi volume. Distribution analysis was used to study how thermal disturbances affect the Voronoi volume.

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