Near-edge optical properties of $\beta $-Ga$_{\mathrm{2}}$O$_{\mathrm{3}}$ determined through first-principles calculations

ORAL

Abstract

$\beta -$Ga$_{\mathrm{2}}$O$_{\mathrm{3}}$ is a wide band-gap material of interest for many applications, including high-power electronics and optoelectronics. The electronic and optical properties are especially interesting due to its wide band gap, reported in the literature between 4.4-5.0 eV. We use first-principles calculations including density functional theory (DFT) and many-body perturbation theory (GW) to investigate the discrepancy in the reported values of the fundamental band gap and whether the nature is direct or indirect. We find that the band gap is indirect but only 29 meV lower in energy than the direct gap. By comparing the imaginary part of the dielectric function to the calculated optical matrix elements for $\Gamma $---$\Gamma $ electronic transitions, we verify the directional-dependence of the absorption onsets for the material. This anisotropy can explain the broad range of reported band gaps. The calculated radiative recombination coefficients demonstrate that despite being an indirect-gap material, intrinsic deep-UV light emission is possible with $\beta $-Ga$_{\mathrm{2}}$O$_{\mathrm{3}}$ at high excitation.

*This research was supported by the National Science Foundation through Grant No. DMR-1534221 and the GRFP through Grant No. DGE 1256260. Computational resources were provided by the DOE NERSC facility under Contract No. DE-AC02-05CH11231.

Authors

  • Kelsey Mengle

    • Univ of Michigan - Ann Arbor
  • Guangsha Shi

    • Univ of Michigan - Ann Arbor
    • Materials Science and Engineering, University of Michigan
  • Dylan Bayerl

    • Univ of Michigan - Ann Arbor
    • Materials Science and Engineering, University of Michigan
  • Emmanouil Kioupakis

    • Univ of Michigan - Ann Arbor
    • University of Michigan
    • Materials Science and Engineering, University of Michigan