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"Hybrid-Density Functional Theory Investigation of Defect Formations in Si-Doped β-Ga₂O₃: Theoretical Insights Supporting Experimental Results", dr Asiyeh Shokri, IFPiLM

Link do spotkania w aplikacji Microsoft Teams: https://tinyurl.com/4c5xzbxd

 

Abstract

β-Ga₂O₃ has received considerable attention due to its potential applications in next-generation power electronics. Silicon ion implantation into β-Ga₂O₃ (100) is a critical process for enabling n-type conductivity, but it introduces complex defect dynamics, including substitutional and interstitial configurations and their associated defect complexes. These defects, which are influenced by the substrate temperature during implantation, play a dual role as electron donors or carrier traps, affecting electronic and structural properties.

This talk focuses on the theoretical investigation of these defect-dopant interactions using Density Functional Theory (DFT). Key results from DFT calculations, including defect formation energies, electronic structure modifications, and lattice distortions, are integrated with experimental results from XRD, RBS/PIXE, XANES, and TEM performed in our group. The Correlation between theoretical and experimental approaches highlights the temperature dependent behavior of defects and provides insights into the optimization of doping strategies.

The talk will cover the fundamentals of defect formation in β-Ga₂O₃ (100), the critical role of Si dopants in n-type conductivity, and the interplay between structural stability and electronic properties. The challenges associated with defect engineering in β-Ga₂O₃ and its implications for advancing high-power and high-frequency device applications will also be discussed.

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Research projects carried out at the IPPLM are funded by the Polish Ministry of Education and Science, the National Science Centre and by the European Commission within the framework of EUROfusion Consortium under grant agreement No 633053. Financial support comes also from the International Atomic Energy Agency, European Space Agency and LaserLab Consortium as well as from the Fusion for Energy Agency.

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