Defect Formation Energies of Interstitial C, Si, and Ge Impurities in β-Ga2O3
- Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
DOI10.24435/materialscloud:2019.0048/v1 (version v1, submitted on 09 September 2019)
How to cite this entry
Assil Bouzid, Alfredo Pasquarello, Defect Formation Energies of Interstitial C, Si, and Ge Impurities in β-Ga2O3, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0048/v1.
Description
We investigate formation energies of C, Si, and Ge defects in β-Ga2O3 through hybrid functional calculations. We find that the interstitial defects of these elements generally occur at higher energies than their substitutional counterparts, while they are more stable at low Fermi energies in Ga-rich conditions. In n-type and Ga-rich conditions, interstitials of Si and Ge show significantly higher formation energies than their substitutional form, but this difference is less pronounced for C. Charge transition levels of interstitial defects lie in the upper part of the band-gap, and account for several measured levels in unintentionally doped and Ge-doped samples of β-Ga2O3.
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Files
| File name | Size | Description |
|---|---|---|
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C_Si_Ge_interstitial-defect-structures-in_Ga2O3.xyz
MD5MD5: 712e2729a8cc0d600735a8e7525c4a72
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69.6 KiB | XYZ file containing C, Si and Ge, defect structures in β-Ga2O3 in various charge states (q=+1,+2,+3) |
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cp2k-input.inp
MD5MD5: 1ddc5f344cb0c308deecf1932479de75
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2.9 KiB | cp2k input file for hybrid functional calculations |
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Fig_Ga2O3_Ge-Si-C_defects.pdf
MD5MD5: b112c69a7da7cbbd24a01abb6fa80c61
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7.0 MiB | Snapshots of the lowest energy configurations of C, Si, and Ge defects in various charge states (q=+1,+2,+3) |
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09 September 2019 [This version]