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Author Nurlaela, Ela ♦ Harb, Moussab ♦ Gobbo, Silvano del ♦ Vashishta, Manish ♦ Takanabe, Kazuhiro
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ANISOTROPY ♦ CORRELATIONS ♦ CRYSTAL STRUCTURE ♦ DENSITY FUNCTIONAL METHOD ♦ EFFECTIVE MASS ♦ ELECTRONIC STRUCTURE ♦ FOURIER TRANSFORMATION ♦ HOLES ♦ INFRARED SPECTRA ♦ PERMITTIVITY ♦ RAMAN SPECTRA ♦ TANTALUM NITRIDES ♦ TANTALUM OXIDES ♦ TENSORS ♦ X-RAY DIFFRACTION
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 (Ta{sub 3}N{sub 5}), from experimental and theoretical standpoint. The active Raman and infra red (IR) frequencies of TaON and Ta{sub 3}N{sub 5} 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 Ta{sub 3}N{sub 5} is present in terms of dielectric constant and effective masses. - Graphical abstract: Detailed investigation has been conducted from combined experimental and theoretical approaches on Raman and IR spectroscopies, electronic structures, dielectric constants and effective masses of TaON and Ta{sub 3}N{sub 5}. - Highlights: • Crystal structures of TaON and Ta{sub 3}N{sub 5} are discussed based on XRD and DFT calculation. • Raman and IR spectra of TaON and Ta{sub 3}N{sub 5} materials are measured and computed by DFPT method. • Optoelectronic properties of TaON and Ta{sub 3}N{sub 5} are discussed. • Dielectric constant and effective masses of TaON and Ta{sub 3}N{sub 5} are calculated.
ISSN 00224596
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-09-15
Publisher Place United States
Journal Journal of Solid State Chemistry
Volume Number 229


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