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Defect Formation Energies of Interstitial C, Si, and Ge Impurities in β-Ga2O3

Assil Bouzid1*, Alfredo Pasquarello1*

1 Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: assil.bouzid@epfl.ch, alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:2019.0048/v1 [version v1]

Publication date: Sep 09, 2019

How to cite this record

Assil Bouzid, Alfredo Pasquarello, Defect Formation Energies of Interstitial C, Si, and Ge Impurities in β-Ga2O3, Materials Cloud Archive 2019.0048/v1 (2019), doi: 10.24435/materialscloud:2019.0048/v1.


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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File name Size Description
69.6 KiB XYZ file containing C, Si and Ge, defect structures in β-Ga2O3 in various charge states (q=+1,+2,+3)
2.9 KiB cp2k input file for hybrid functional calculations
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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defects Ga2O3 hybrid functional

Version history:

2019.0048/v1 (version v1) [This version] Sep 09, 2019 DOI10.24435/materialscloud:2019.0048/v1