Yablonskikh, Mikhail ; Dzivenko, Dmytro ; Bourguille, Judith ; Riedel, Ralf ; Magnano, Elena ; Parmigiani, Fulvio ; Zerr, Andreas (2013)
Electronic structure and band gap of oxygen bearing c-Zr3N4 and of c-Hf3N4by soft X-ray spectroscopy.
In: physica status solidi (a), 211 (4)
doi: 10.1002/pssa.201330338
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
Electronic band structures of two novel semiconducting nitrides of the group-IV elements of Th3P4-type crystal structure, c-M3N4, where M[DOUBLE BOND]Zr or Hf, is investigated using an element specific soft X-ray spectroscopy for the first time. From the pairs of N 1s X-ray absorption and N 2p [RIGHTWARDS ARROW] 1s resonant X-ray emission spectra partial densities of states (PDOS) of nitrogen, predicted to be strongly hybridized with those of the metals, are obtained for both compounds. From these data the electronic band gaps of oxygen bearing c-Zr3N4 and of c-Hf3N4, predicted before to be direct or nearly direct, are derived to be Eg = 1.6 eV and Eg = 1.8 eV, respectively. While the experimentally determined Eg for c-Hf3N4 agrees with the theoretical one obtained using the local density approximation (LDA) method, the Eg measured for oxygen bearing c-Zr3N4 is significantly higher than those calculated using both the LDA and the generalized gradient approximation method. The examined compounds, having high hardness, elastic moduli and oxidation resistance, appear to be multifunctional materials suitable also for applications as (opto)electronic materials. Band gap evolution in c-M3N4 nitrides as a function of the cation type, Zr or Hf.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2013 |
| Autor(en): | Yablonskikh, Mikhail ; Dzivenko, Dmytro ; Bourguille, Judith ; Riedel, Ralf ; Magnano, Elena ; Parmigiani, Fulvio ; Zerr, Andreas |
| Art des Eintrags: | Bibliographie |
| Titel: | Electronic structure and band gap of oxygen bearing c-Zr3N4 and of c-Hf3N4by soft X-ray spectroscopy |
| Sprache: | Englisch |
| Publikationsjahr: | April 2013 |
| Verlag: | WILEY-VCH Verlag GmbH & Co. KGaA |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | physica status solidi (a) |
| Jahrgang/Volume einer Zeitschrift: | 211 |
| (Heft-)Nummer: | 4 |
| DOI: | 10.1002/pssa.201330338 |
| Kurzbeschreibung (Abstract): | Electronic band structures of two novel semiconducting nitrides of the group-IV elements of Th3P4-type crystal structure, c-M3N4, where M[DOUBLE BOND]Zr or Hf, is investigated using an element specific soft X-ray spectroscopy for the first time. From the pairs of N 1s X-ray absorption and N 2p [RIGHTWARDS ARROW] 1s resonant X-ray emission spectra partial densities of states (PDOS) of nitrogen, predicted to be strongly hybridized with those of the metals, are obtained for both compounds. From these data the electronic band gaps of oxygen bearing c-Zr3N4 and of c-Hf3N4, predicted before to be direct or nearly direct, are derived to be Eg = 1.6 eV and Eg = 1.8 eV, respectively. While the experimentally determined Eg for c-Hf3N4 agrees with the theoretical one obtained using the local density approximation (LDA) method, the Eg measured for oxygen bearing c-Zr3N4 is significantly higher than those calculated using both the LDA and the generalized gradient approximation method. The examined compounds, having high hardness, elastic moduli and oxidation resistance, appear to be multifunctional materials suitable also for applications as (opto)electronic materials. Band gap evolution in c-M3N4 nitrides as a function of the cation type, Zr or Hf. |
| Freie Schlagworte: | band gap, electronic structure, high pressure nitrides, soft X-ray spectroscopy, transition metal compounds |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Geowissenschaften > Fachgebiet Geomaterialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Disperse Feststoffe |
| Hinterlegungsdatum: | 06 Nov 2014 13:54 |
| Letzte Änderung: | 30 Jul 2018 05:42 |
| PPN: | |
| Sponsoren: | AZ is grateful for financial support of the Federative Structure IFR “ Paris Nord Plaine de France ” centred on Materials and of ELETTRA. |
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