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    Combined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta3N5

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    Type
    Article
    Authors
    Nurlaela, Ela cc
    Harb, Moussab cc
    Del Gobbo, Silvano
    Vashishta, Manish
    Takanabe, Kazuhiro cc
    KAUST Department
    Catalysis for Energy Conversion (CatEC)
    Chemical Engineering Program
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    KAUST Solar Center (KSC)
    Physical Science and Engineering (PSE) Division
    Date
    2015-06-15
    Online Publication Date
    2015-06-15
    Print Publication Date
    2015-09
    Permanent link to this record
    http://hdl.handle.net/10754/558315
    
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    Abstract
    Presented herein is a detailed discussion of the properties of the lattice dynamic and optoelectronic properties of tantalum(V) oxynitride (TaON) and tantalum(V) nitride (Ta3N5), from experimental and theoretical standpoint. The active Raman and infra red (IR) frequencies of TaON and Ta3N5 were measured using confocal Raman and Fourier Transform Infrared spectroscopies (FTIR) and calculated using the linear response method within the density functional perturbation theory (DFPT). The detailed study leads to an exhaustive description of the spectra, including the symmetry of the vibrational modes. Electronic structures of these materials were computed using DFT within the range-separated hybrid HSE06 exchange–correlation formalism. Electronic and ionic contributions to the dielectric constant tensors of these materials were obtained from DFPT within the linear response method using the PBE functional. Furthermore, effective mass of photogenerated holes and electrons at the band edges of these compounds were computed from the electronic band structure obtained at the DFT/HSE06 level of theory. The results suggest that anisotropic nature in TaON and Ta3N5 is present in terms of dielectric constant and effective masses.
    Citation
    Combined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta3N5 2015 Journal of Solid State Chemistry
    Publisher
    Elsevier BV
    Journal
    Journal of Solid State Chemistry
    DOI
    10.1016/j.jssc.2015.06.029
    Additional Links
    http://linkinghub.elsevier.com/retrieve/pii/S0022459615300360
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.jssc.2015.06.029
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; Chemical Engineering Program; KAUST Catalysis Center (KCC); KAUST Solar Center (KSC)

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