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Electronic structure and band gap of oxygen bearing c-Zr3N4 and of c-Hf3N4by soft X-ray spectroscopy

Yablonskikh, Mikhail and Dzivenko, Dmytro and Bourguille, Judith and Riedel, Ralf and Magnano, Elena and Parmigiani, Fulvio and 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), WILEY-VCH Verlag GmbH & Co. KGaA, pp. 835-842, 211, (4), ISSN 18626300, [Online-Edition: http://dx.doi.org/10.1002/pssa.201330338],
[Article]

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.

Item Type: Article
Erschienen: 2013
Creators: Yablonskikh, Mikhail and Dzivenko, Dmytro and Bourguille, Judith and Riedel, Ralf and Magnano, Elena and Parmigiani, Fulvio and Zerr, Andreas
Title: Electronic structure and band gap of oxygen bearing c-Zr3N4 and of c-Hf3N4by soft X-ray spectroscopy
Language: English
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.

Journal or Publication Title: physica status solidi (a)
Volume: 211
Number: 4
Publisher: WILEY-VCH Verlag GmbH & Co. KGaA
Uncontrolled Keywords: band gap, electronic structure, high pressure nitrides, soft X-ray spectroscopy, transition metal compounds
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Earth Science
11 Department of Materials and Earth Sciences > Earth Science > Geo-Material-Science
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Dispersive Solids
Date Deposited: 06 Nov 2014 13:54
Official URL: http://dx.doi.org/10.1002/pssa.201330338
Identification Number: doi:10.1002/pssa.201330338
Funders: 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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