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Theoretical And Experimental Analysis Of Optical Properties Of Defects In Gan:, Ibrahima Castillo Diallo
Theoretical And Experimental Analysis Of Optical Properties Of Defects In Gan:, Ibrahima Castillo Diallo
Theses and Dissertations
Using the Heyd-Scuseria-Ernzherof (HSE06) hybrid functional method along with photoluminescence experimental measurements, we analyze the properties of intrinsic defects such as vacancies, interstitials, antisites, and common complexes. By using configurational coordinate diagrams, we estimate the likelihood of defects to be radiative or non-radiative. Our calculations show that gallium vacancies exhibit a large magnetic moment in the neutral charge state and are most likely non-radiative. We also investigate the correlation between the observed infrared PL bands created in 2.5 MeV electron-irradiated GaN samples and the formation of native defects. It is found that gallium-nitrogen divacancies are possible sources of the broad …
Investigations Into Structure And Properties Of Atomically-Precise Transition Metal-Chalcogenide Clusters Of Crte And Ligated Cr6te8(Pet3)6, Anthony F. Pedicini
Investigations Into Structure And Properties Of Atomically-Precise Transition Metal-Chalcogenide Clusters Of Crte And Ligated Cr6te8(Pet3)6, Anthony F. Pedicini
Theses and Dissertations
The complete understanding of a clusters electronic structure, the primary mechanisms for its properties and stabilization is necessary in order to functionalize them for use as building blocks within novel materials. First principle theoretical studies have been carried out upon the electronic properties of CrxTey (x = 1 – 6, y = 0 – 8, x + y ≤ 14), as well as for the larger triethylphosphine (PEt3) ligated cluster system of Cr6Te8(PEt3)6. Together, we aim to use the information garnered from the smaller clusters to address …