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Description
Nanoscale semiconductors with their unique properties and potential applications have been a focus of extensive research in recent years. There are many ways in which semiconductors change the world with computers, cell phones, and solar panels, and nanoscale semiconductors having a promising potential to expand the efficiency, reduce the cost, and improve the flexibility and durability of their design. In this study, theoretical quantum mechanical simulations were performed on several different nanoscale semiconductor materials, including graphene/phosphorene nanoribbons and group III-V nanowires. First principles density functional theory (DFT) was used to study the electronic and structural properties of these nanomaterials in their fully relaxed and strained states. The electronic band gap, effective masses of charge carriers, electronic orbitals, and density of states were most commonly examined with strain, both from intrinsic and external sources. For example, armchair graphene nanoribbons (AGNR) were found to have unprecedented band gap-strain dependence. Phosphorene nanoribbons (PNRs) demonstrate a different behavior, including a chemical scissors effect, and studies revealed a strong relationship between passivation species and band gap tunability. Unlike the super mechanical flexibility of AGNRs and PNRs which can sustain incredible strain, modest yet large strain was applied to group III-V nanowires such as GaAs/InAs. The calculations showed that a direct and indirect band gap transition occurs at some critical strains and the origination of these gap transitions were explored in detail. In addition to the pure nanowires, GaAs/InAs core/shell heterostructure nanowires were also studied. Due to the lattice mismatch between GaAs and InAs, the intrinsic strain in the core/shell nanowires demonstrates an interesting behavior on tuning the electronic properties. This interesting behavior suggests a mechanical way to exert compressive strain on nanowires experimentally, and can create a finite quantum confinement effect on the core.
ContributorsCopple, Andrew (Author) / Peng, Xihong (Thesis advisor) / Chan, Candace (Committee member) / Chizmeshya, Andrew (Committee member) / Ponce, Fernando (Committee member) / Arizona State University (Publisher)
Created2016
Description
In materials science, developing GeSn alloys is major current research interest concerning the production of efficient Group-IV photonics. These alloys are particularly interesting because the development of next-generation semiconductors for ultrafast (terahertz) optoelectronic communication devices could be accomplished through integrating these novel alloys with industry-standard silicon technology. Unfortunately, incorporating a maximal amount of Sn into a Ge lattice has been difficult to achieve experimentally. At ambient conditions, pure Ge and Sn adopt cubic (α) and tetragonal (β) structures, respectively, however, to date the relative stability and structure of α and β phase GeSn alloys versus percent composition Sn has not been thoroughly studied. In this research project, computational tools were used to perform state-of-the-art predictive quantum simulations to study the structural, bonding and energetic trends in GeSn alloys in detail over a range of experimentally accessible compositions. Since recent X-Ray and vibrational studies have raised some controversy about the nanostructure of GeSn alloys, the investigation was conducted with ordered, random and clustered alloy models.
By means of optimized geometry analysis, pure Ge and Sn were found to adopt the alpha and beta structures, respectively, as observed experimentally. For all theoretical alloys, the corresponding αphase structure was found to have the lowest energy, for Sn percent compositions up to 90%. However at 50% Sn, the correspondingβ alloy energies are predicted to be only ~70 meV higher. The formation energy of α-phase alloys was found to be positive for all compositions, whereas only two beta formation energies were negative. Bond length distributions were analyzed and dependence on Sn incorporation was found, perhaps surprisingly, not to be directly correlated with cell volume. It is anticipated that the data collected in this project may help to elucidate observed complex vibrational properties in these systems.
By means of optimized geometry analysis, pure Ge and Sn were found to adopt the alpha and beta structures, respectively, as observed experimentally. For all theoretical alloys, the corresponding αphase structure was found to have the lowest energy, for Sn percent compositions up to 90%. However at 50% Sn, the correspondingβ alloy energies are predicted to be only ~70 meV higher. The formation energy of α-phase alloys was found to be positive for all compositions, whereas only two beta formation energies were negative. Bond length distributions were analyzed and dependence on Sn incorporation was found, perhaps surprisingly, not to be directly correlated with cell volume. It is anticipated that the data collected in this project may help to elucidate observed complex vibrational properties in these systems.
ContributorsLiberman-Martin, Zoe Elise (Author) / Chizmeshya, Andrew (Thesis director) / Sayres, Scott (Committee member) / Wolf, George (Committee member) / School of Mathematical and Statistical Sciences (Contributor) / School of Molecular Sciences (Contributor) / Barrett, The Honors College (Contributor)
Created2019-05
Description
Non-Destructive Testing (NDT) is integral to preserving the structural health of materials. Techniques that fall under the NDT category are able to evaluate integrity and condition of a material without permanently altering any property of the material. Additionally, they can typically be used while the material is in active use instead of needing downtime for inspection.
The two general categories of structural health monitoring (SHM) systems include passive and active monitoring. Active SHM systems utilize an input of energy to monitor the health of a structure (such as sound waves in ultrasonics), while passive systems do not. As such, passive SHM tends to be more desirable. A system could be permanently fixed to a critical location, passively accepting signals until it records a damage event, then localize and characterize the damage. This is the goal of acoustic emissions testing.
When certain types of damage occur, such as matrix cracking or delamination in composites, the corresponding release of energy creates sound waves, or acoustic emissions, that propagate through the material. Audio sensors fixed to the surface can pick up data from both the time and frequency domains of the wave. With proper data analysis, a time of arrival (TOA) can be calculated for each sensor allowing for localization of the damage event. The frequency data can be used to characterize the damage.
In traditional acoustic emissions testing, the TOA combined with wave velocity and information about signal attenuation in the material is used to localize events. However, in instances of complex geometries or anisotropic materials (such as carbon fibre composites), velocity and attenuation can vary wildly based on the direction of interest. In these cases, localization can be based off of the time of arrival distances for each sensor pair. This technique is called Delta T mapping, and is the main focus of this study.
The two general categories of structural health monitoring (SHM) systems include passive and active monitoring. Active SHM systems utilize an input of energy to monitor the health of a structure (such as sound waves in ultrasonics), while passive systems do not. As such, passive SHM tends to be more desirable. A system could be permanently fixed to a critical location, passively accepting signals until it records a damage event, then localize and characterize the damage. This is the goal of acoustic emissions testing.
When certain types of damage occur, such as matrix cracking or delamination in composites, the corresponding release of energy creates sound waves, or acoustic emissions, that propagate through the material. Audio sensors fixed to the surface can pick up data from both the time and frequency domains of the wave. With proper data analysis, a time of arrival (TOA) can be calculated for each sensor allowing for localization of the damage event. The frequency data can be used to characterize the damage.
In traditional acoustic emissions testing, the TOA combined with wave velocity and information about signal attenuation in the material is used to localize events. However, in instances of complex geometries or anisotropic materials (such as carbon fibre composites), velocity and attenuation can vary wildly based on the direction of interest. In these cases, localization can be based off of the time of arrival distances for each sensor pair. This technique is called Delta T mapping, and is the main focus of this study.
ContributorsBriggs, Nathaniel (Author) / Chattopadhyay, Aditi (Thesis director) / Papandreou-Suppappola, Antonia (Committee member) / Skinner, Travis (Committee member) / Mechanical and Aerospace Engineering Program (Contributor) / School of Mathematical and Statistical Sciences (Contributor) / Barrett, The Honors College (Contributor)
Created2019-05