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

Authors: 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, 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
Fig_Ga2O3_Ge-Si-C_defects.pdf
MD5MD5: b112c69a7da7cbbd24a01abb6fa80c61
7.0 MiB Snapshots of the lowest energy configurations of C, Si, and Ge defects in various charge states (q=+1,+2,+3)
cp2k-input.inp
MD5MD5: 1ddc5f344cb0c308deecf1932479de75
2.9 KiB cp2k input file for hybrid functional calculations
C_Si_Ge_interstitial-defect-structures-in_Ga2O3.xyz
MD5MD5: 712e2729a8cc0d600735a8e7525c4a72
69.6 KiB XYZ file containing C, Si and Ge, defect structures in β-Ga2O3 in various charge states (q=+1,+2,+3)

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

Keywords

defects Ga2O3 hybrid functional

Version history

09 September 2019 [This version]