Published September 9, 2019 | Version v1
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Defect Formation Energies of Interstitial C, Si, and Ge Impurities in β-Ga2O3

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

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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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References

Journal reference
Assil Bouzid and Alfredo Pasquarello, Phys. Status Solidi RRL, 13 (8), 1800633 (2019), doi: 10.1002/pssr.201800633

Journal reference
Assil Bouzid and Alfredo Pasquarello, Phys. Status Solidi RRL, 13 (8), 1800633 (2019)