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dc.contributor.advisor Lu, Gang en_US Guzman, Erick 2021-02-18T16:15:30Z 2021-02-18T16:15:30Z 2021-02-18
dc.description.abstract Diamond is an attractive semiconductor with properties such as high electron/hole mobility, thermal conductivity, and surface power density, which lend themselves well to radio frequency (RF) applications. In surface field effect transistors (SFET) of diamond, surface based vibrational properties are thought to be the limiting factors in device performance at higher temperatures and frequencies [1, 2]. However, there are limited studies on vibrational properties such as phonon dispersion and Raman spectra on these surfaces. Motivated by this, we aim to model the thermal and vibrational properties of diamond surfaces using a modified version of the VASP tool combined with Phonopy and ShengBTE. In this work, we have validated the predictability of the VASP tool by modeling and comparing vibrational properties of well-established bulk material systems (Si, GaN and Diamond) against the available experimental data. We have observed that the tool successfully predicts vibrational properties, within ±5% errors for the bulk Si, GaN, and Diamond material systems. Furthermore, to check the accuracy of the implemented model, we have also analyzed vibrational properties of the van der Waals (vdW) -layered materials such as MoS2 and MoO3. Additionally, we simulate the vibrational properties of the Diamond (100), (110), and (111) surfaces, and present a preliminary analysis of thermal properties of these surfaces compared to the bulk Diamond structure.
dc.description.statementofresponsibility by Erick Guzman en_US
dc.format.extent viii, 46 pages en_US
dc.language.iso en_US en_US
dc.publisher California State University, Northridge en_US
dc.subject DFT
dc.subject VASP
dc.subject Diamond
dc.subject Semiconductor
dc.subject DFT
dc.subject First Principle
dc.subject Raman Spectrum
dc.subject Thermal Conductivity
dc.subject Phonopy
dc.subject ShengBTE
dc.subject.other Dissertations, Academic -- CSUN -- Physics and Astronomy. en_US
dc.title First-Principle Studies of Raman Spectroscopy and Vibrational and Thermal Properties of Materials
dc.type Thesis en_US 2021-02-18T16:15:31Z
dc.contributor.department Physics & Astronomy en_US M.S. en_US
dc.contributor.committeeMember Zhang, Xu en_US
dc.contributor.committeeMember Neupane, Mahesh en_US

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