Electronic structure of GaN and Ga investigated by soft x-ray spectroscopy and first-principles methods

  • Magnuson M
  • Mattesini M
  • Höglund C
 et al. 
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The electronic structure and chemical bonding of wurtzite-GaN investigated by N 1s soft x-ray absorption spectroscopy and N K, Ga M1, and Ga M2,3 emission spectroscopy is compared to that of pure Ga. The measurements are interpreted by calculated spectra using first-principles density-functional theory (DFT) including dipole transition matrix elements and additional on-site Coulomb interaction (WC-GGA+U). The Ga 4p-N 2p and Ga 4s-N 2p hybridization and chemical bond regions are identified at the top of the valence band between −1.0 and −2.0 and further down between −5.5 and −6.5 eV, respectively. In addition, N 2s-N 2p-Ga 4s and N 2s-N 2p-Ga 3d hybridization regions occur at the bottom of the valence band between −13 and −15 eV, and between −17.0 and −18.0 eV, respectively. A bandlike satellite feature is also found around −10 eV in the Ga M1 and Ga M2,3 emission from GaN, but is absent in pure Ga and the calculated ground-state spectra. The difference between the identified spectroscopic features of GaN and Ga are discussed in relation to the various hybridization regions calculated within band-structure methods.

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  • Martin MagnusonDepartment of Physics, Chemistry and Biology, Linköping University

  • Maurizio Mattesini

  • Carina Höglund

  • Jens Birch

  • Lars Hultman

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