Atom-Based Geometrical Fingerprinting of Conformal Two-Dimensional Materials

<p>The shape of two-dimensional materials plays a significant role on their chemical and physical properties. Two-dimensional materials are basic meshes that are formed by mesh points (vertices) given by atomic positions, and connecting lines (edges) between points given by chemical bonds. Therefore the study of local shape and geometry of two-dimensional materials is a fundamental prerequisite to investigate physical and chemical properties. Hereby the use of discrete geometry to discuss the shape of two-dimensional materials is initiated. </p> <p>The local geometry of a surface embodied in 3D space is determined using four invariant numbers from the metric and curvature tensors which indicates how much the surface is stretched and curved under a deformation as compared to a reference pre-deformed conformation. </p> <p>Many different disciplines advance theories on conformal two-dimensional materials by relying on continuum mechanics and fitting continuum surfaces to the shape of conformal two-dimensional materials. However two-dimensional materials are inherently discrete. The continuum models are only applicable when the size of two-dimensional materials is significantly large and the deformation is less than a few percent. In this research, the knowledge of discrete differential geometry was used to tell the local shape of conformal two-dimensional materials. Three kind of two-dimensional materials are discussed: 1) one atom thickness structures such as graphene and hexagonal boron nitride; 2) high and low buckled 2D meshes like stanene, leadene, aluminum phosphate; and, 3) multi layer 2D materials such as Bi2Se3 and WSe2. The lattice structures of these materials were created by designing a mechanical model - the mechanical model was devised in the form of a Gaussian bump and density-functional theory was used to inform the local height; and, the local geometries are also discussed. </p>

Name thesis:degree_name

Master of Science in Microelectronics-Photonics (MS)

Level thesis:degree_level

Thesis

Year dc:date.available

2014

Author dc:creator

• Mehboudi, Mehrshad

Advisor dc:contributor.advisor

• Barraza-Lopez, Salvador

Contributors dc:contributor

• Spearot, Douglas E.
• Fu, Huaxiang

• 2D materials
• Discrete Differential Geometry
• Geometry of Two-Dimensional Materials
• Two-Dimensional Materials
• Atomic, Molecular and Optical Physics
• Biophysics
• Engineering Physics
• Structural Materials

Repository record dc:identifier

https://scholarworks.uark.edu/etd/2031

OAI identifier oai:identifier

oai:scholarworks.uark.edu:etd-3570