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Electronic properties and formation energy of chalcogen-doped (S/Se/Te) corundum Al2O3.
- Source :
-
Journal of Applied Physics . 8/7/2024, Vol. 136 Issue 5, p1-10. 10p. - Publication Year :
- 2024
-
Abstract
- α-Al2O3 is renowned for its extensive bandgap and diverse applications in electronic and optoelectronic devices. Employing density-functional theory-based methods, this study investigates the feasibility of chalcogen doping (S, Se, Te) in α-Al2O3. Standard modeling tools are utilized to construct α-Al2O3 supercells, focusing on the calculations of individual chalcogen-related and native point defects resulting from single-atom doping. Our analysis systematically explores the formation energies and transition levels associated with chalcogen (S, Se, Te) doping in oxygen (or aluminum) sites in Al-rich (or O-rich) limits. We observe a trend where increasing atomic number (from S to Te) correlates with a higher difficulty in forming anion-doped α-Al2O3, but a lower barrier to cationic doping. The results indicate a preferential substitution of chalcogen atoms for aluminum in O-rich environments. Specifically, in varying oxygen conditions, the dominant defect types, their prevalence, and defect formation energies in α-Al2O3 are significantly altered following chalcogen doping, offering new insights into defect processes in α-Al2O3. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00218979
- Volume :
- 136
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- Journal of Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 178879596
- Full Text :
- https://doi.org/10.1063/5.0207498