| Title: |
THEORETICAL INVESTIGATION ON OPTICAL PROPERTIES OF 2D MATERIALS AND MECHANICAL PROPERTIES OF POLYMER COMPOSITES AT MOLECULAR LEVEL |
| Authors: |
Sachdeva, Geeta |
| Source: |
Dissertations, Master's Theses and Master's Reports |
| Publisher Information: |
Digital Commons @ Michigan Tech |
| Publication Year: |
2022 |
| Collection: |
Michigan Technological University: Digital Commons @ Michigan Tech |
| Subject Terms: |
Density Functional Theory; Molecular Dynamics; Boron Nitride; Graphene; Theoretical; Polymer composites; Atomic; Molecular and Optical Physics; Computational Chemistry; Condensed Matter Physics; Engineering Physics; Materials Chemistry; Polymer Chemistry; Quantum Physics |
| Description: |
The field of two-dimensional (2D) layered materials provides a new platform for studying diverse physical phenomena that are scientifically interesting and relevant for technological applications. Theoretical predictions from atomically resolved computational simulations of 2D materials play a pivotal role in designing and advancing these developments. The focus of this thesis is 2D materials especially graphene and BN studied using density functional theory (DFT) and molecular dynamics (MD) simulations. In the first half of the thesis, the electronic structure and optical properties are discussed for graphene, antimonene, and borophene. It is found that the absorbance in (atomically flat) multilayer antimonene (group V) is comparable to or greater than that for multilayer borophene (group III) and graphene (group IV). The number of layers has a substantial impact on the electrical and optical properties of graphene, antimonene, and borophene. Unlike graphene and antimonene, however, multilayer δ6-borophene exhibits extremely anisotropic electrical and optical characteristics. Overall, our findings imply that multilayer graphene and antimonene are good optical absorbers, particularly in the infrared region of the spectrum, and could be employed as a coating to protect against mid-IR tunable lasers. However, borophene because of its high optical transparency and good metallicity, could be a promising choice for transparent conductive 2D materials with applications in photovoltaics, performance-controlled optoelectronic devices, and touch displays. Molecular-level simulations for monomers with graphene/BN were undertaken to relate the interfacial features with the corresponding mechanical response in terms of strain and stiffness. The results show that the nature of bonding at the interface determines the interaction strength between resin (or hardener) and graphene and that the mechanical response follows the hierarchical order of the interaction strength at the interface. In addition, the change in polarity from ... |
| Document Type: |
text |
| File Description: |
application/pdf |
| Language: |
unknown |
| Relation: |
https://digitalcommons.mtu.edu/etdr/1533; https://digitalcommons.mtu.edu/context/etdr/article/2599/viewcontent/Thesis_Geeta_Sachdeva_revised.pdf |
| DOI: |
10.37099/mtu.dc.etdr/1533 |
| Availability: |
https://digitalcommons.mtu.edu/etdr/1533; https://doi.org/10.37099/mtu.dc.etdr/1533; https://digitalcommons.mtu.edu/context/etdr/article/2599/viewcontent/Thesis_Geeta_Sachdeva_revised.pdf |
| Rights: |
http://creativecommons.org/licenses/by/4.0/ |
| Accession Number: |
edsbas.E150F393 |
| Database: |
BASE |