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

Handle URI:
http://hdl.handle.net/10754/558315
Title:
Combined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta3N5
Authors:
Nurlaela, Ela; Harb, Moussab; Del Gobbo, Silvano; Vashishta, Manish; Takanabe, Kazuhiro ( 0000-0001-5374-9451 )
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC); Solar and Photovoltaic Engineering Research Center (SPERC)
Citation:
Combined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta3N5 2015 Journal of Solid State Chemistry
Journal:
Journal of Solid State Chemistry
Issue Date:
15-Jun-2015
DOI:
10.1016/j.jssc.2015.06.029
Type:
Article
ISSN:
00224596
Additional Links:
http://linkinghub.elsevier.com/retrieve/pii/S0022459615300360
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC); Solar and Photovoltaic Engineering Research Center (SPERC)

Full metadata record

DC FieldValue Language
dc.contributor.authorNurlaela, Elaen
dc.contributor.authorHarb, Moussaben
dc.contributor.authorDel Gobbo, Silvanoen
dc.contributor.authorVashishta, Manishen
dc.contributor.authorTakanabe, Kazuhiroen
dc.date.accessioned2015-06-21T09:31:03Zen
dc.date.available2015-06-21T09:31:03Zen
dc.date.issued2015-06-15en
dc.identifier.citationCombined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta3N5 2015 Journal of Solid State Chemistryen
dc.identifier.issn00224596en
dc.identifier.doi10.1016/j.jssc.2015.06.029en
dc.identifier.urihttp://hdl.handle.net/10754/558315en
dc.description.abstractPresented 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.en
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S0022459615300360en
dc.rightsArchived with thanks to Journal of Solid State Chemistry. Under a Creative Commons license http://creativecommons.org/licenses/by-nc-nd/4.0/en
dc.subjectTaONen
dc.subjectTa3N5en
dc.subjectLattice dynamicsen
dc.subjectRaman spectraen
dc.subjectOptoelectronicsen
dc.subjectEffective massen
dc.titleCombined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta3N5en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentSolar and Photovoltaic Engineering Research Center (SPERC)en
dc.identifier.journalJournal of Solid State Chemistryen
dc.eprint.versionPost-printen
kaust.authorHarb, Moussaben
kaust.authorDel Gobbo, Silvanoen
kaust.authorTakanabe, Kazuhiroen
kaust.authorNurlaela, Elaen
kaust.authorVashishta, Manishen
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