Electronic structure of GaN and Ga investigated by soft x-ray spectroscopy and first-principles methods
2010 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 81, 085125- p.Article in journal (Refereed) Published
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. TheGa 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.
Place, publisher, year, edition, pages
2010. Vol. 81, 085125- p.
Semiconductor, XAS, RIXS, XES, x-ray emission and absorption spectroscopy
Condensed Matter Physics
Research subject Physics
IdentifiersURN: urn:nbn:se:uu:diva-119708DOI: 10.1103/PhysRevB.81.085125OAI: oai:DiVA.org:uu-119708DiVA: diva2:300710