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Analysis Of Defects In Gan Using Hybrid Density Functional Theory, Ibrahima Castillo Diallo

Theses and Dissertations

In this thesis, we first present a brief overview of various theoretical approaches used to examine the electronic structure of defects in GaN. Using the recently developed hybrid density functional theory (HSE06) along with the experimental measurements, we propose a new explanation of the nature of the yellow luminescence band in carbon-doped GaN. We conduct a systematic study of electronic and optical properties of defects (Carbon, Oxygen, Silicon related) that are candidates for the origin of yellow luminescence. We show that the CN-ON complex is significantly more likely to form compared to isolated carbon configurations. In contrast to the properties …