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Electronic structure and band gap of oxygen bearing c-Zr3N4and of c-Hf3N4by soft X-ray spectroscopy

Yablonskikh, Mikhail ; Dzivenko, Dmytro ; Bourguille, Judith ; Riedel, Ralf ; Magnano, Elena ; Parmigiani, Fulvio ; Zerr, Andreas (2014)
Electronic structure and band gap of oxygen bearing c-Zr3N4and 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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 → 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: 2014
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-Zr3N4and of c-Hf3N4by soft X-ray spectroscopy
Sprache: Englisch
Publikationsjahr: April 2014
Verlag: Wiley-VCH Verlag GmbH, Weinheim
Titel der Zeitschrift, Zeitung oder Schriftenreihe: physica status solidi (a)
Jahrgang/Volume einer Zeitschrift: 211
(Heft-)Nummer: 4
DOI: 10.1002/pssa.201330338
URL / URN: https://doi.org/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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 → 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 > Materialwissenschaft
11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Disperse Feststoffe
Hinterlegungsdatum: 17 Dez 2018 13:40
Letzte Änderung: 17 Dez 2018 13:40
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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