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Künneth, Christopher ; Kölbl, Simon ; Wagner, Hans Edwin ; Häublein, Volker ; Kersch, Alfred ; Alt, Hans Christian:
Symmetry and structure of carbon-nitrogen complexes in gallium arsenide from infrared spectroscopy and first-principles calculations.
In: Journal of Applied Physics.
Bd. 123
(2018)
Heft 16
.
- 161553.
ISSN 1089-7550
DOI: https://doi.org/10.1063/1.5006429
Abstract
Molecular-like carbon-nitrogen complexes in GaAs are investigated both experimentally and theoretically. Two characteristic high-frequency stretching modes at 1973 and 2060 cm−1, detected by Fourier transform infrared absorption (FTIR) spectroscopy, appear in carbon- and nitrogen-implanted and annealed layers. From isotopic substitution, it is deduced that the chemical composition of the underlying complexes is CN2 and C2N, respectively. Piezospectroscopic FTIR measurements reveal that both centers have tetragonal symmetry. For density functional theory (DFT) calculations, linear entities are substituted for the As anion, with the axis oriented along the ⟨1 0 0⟩ direction, in accordance with the experimentally ascertained symmetry. The DFT calculations support the stability of linear N-C-N and C-C-N complexes in the GaAs host crystal in the charge states ranging from + 3 to –3. The valence bonds of the complexes are analyzed using molecular-like orbitals from DFT. It turns out that internal bonds and bonds to the lattice are essentially independent of the charge state. The calculated vibrational mode frequencies are close to the experimental values and reproduce precisely the isotopic mass splitting from FTIR experiments. Finally, the formation energies show that under thermodynamic equilibrium CN2 is more stable than C2N.
Weitere Angaben
| Publikationsform: | Artikel in einer Zeitschrift |
|---|---|
| Begutachteter Beitrag: | Ja |
| Institutionen der Universität: | Fakultäten > Fakultät für Ingenieurwissenschaften > Juniorprofessur Computational Materials Science > Juniorprofessur Computational Materials Science - Juniorprof. Dr. Christopher Künneth |
| Titel an der UBT entstanden: | Nein |
| Themengebiete aus DDC: | 600 Technik, Medizin, angewandte Wissenschaften > 620 Ingenieurwissenschaften |
| Eingestellt am: | 05 Mai 2023 08:49 |
| Letzte Änderung: | 05 Mai 2023 08:49 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/76168 |