Skip navigation


  • DSpace logo
  • Home
  • Collections
  • Researcher Profile
  • Explore by
    • Researcher Profile
  • VGU library
  • Help
  • User Guide
  • Sign on to:
    • My DSpace
    • Receive email
      updates
    • Edit Account details

VGU RESEARCH REPOSITORY


Please use this identifier to cite or link to this item: https://epub.vgu.edu.vn/handle/dlibvgu/112
DC FieldValueLanguage
dc.contributor.authorTuan V.Vuen_US
dc.contributor.authorA.A.Lavrentyeven_US
dc.contributor.authorB.V.Gabrelianen_US
dc.contributor.authorK.F.Kalmykovaen_US
dc.contributor.authorV.V.Sidorkinen_US
dc.contributor.authorD.M.Hoaten_US
dc.contributor.authorTong Duy Hienen_US
dc.contributor.authorDuy Phu Tranen_US
dc.contributor.authorO.Y. Khyzhunen_US
dc.contributor.authorDat D.Voen_US
dc.date.accessioned2020-03-12T16:55:25Z-
dc.date.available2020-03-12T16:55:25Z-
dc.date.issued2020-
dc.identifier.urihttp://epub.vgu.edu.vn/handle/dlibvgu/112-
dc.description.abstractWe report the effect of different approaches based on density functional theory (DFT) on first principles calculations of mechanical, electronic, and optical properties of ternary thallium tantalum sulfide, Tl3TaS4, a prospective semiconductor for application in surface acoustic wave devices. The present findings indicate that the best fit with experimental data is achieved when the DFT band-structure calculations are performed employing modified Becke–Johnson (mBJ) functional and including also in the consideration the Hubbard parameter U and spin–orbital effect (so-called mBJ+U+SO method). In particular, the application of the mBJ+U+SO method allows achieving an indirect band gap of 2.842 eV, which is close to that measured experimentally for Tl3TaS4. The calculations indicate that the valence band maximum of Tl3TaS4 is dominated by hybridized S-3p and Tl-6s states, while unoccupied hybridized S-3p and Ta-5d states yield the principal contributions to the conduction band minimum. With respect to the occupation of the valence and conduction bands by S-3p states, the present theoretical results are found to be in excellent agreement with experimental X-ray emission and absorption spectroscopy measurements of Tl3TaS4. The main optical constants have been calculated within mBJ+U+SO method revealing big perspective of application of the of Tl3TaS4 compound in optoelectronic devices.en_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofOptical Materialsen_US
dc.relation.ispartofseriesVol.99;-
dc.subjectElectronic structureen_US
dc.subjectBand-structureen_US
dc.subjectOptical propertiesen_US
dc.subjectSemiconductorsen_US
dc.subjectOptical materialsen_US
dc.titleElectronic and optical properties of wide band gap Tl3TaS4: A promising surface acoustic wave materialen_US
dc.typeArticleen_US
dc.identifier.doi10.1016/j.optmat.2019.109601-
dc.relation.journaltypeSCI Q1en_US
item.languageiso639-1other-
item.grantfulltextnone-
item.fulltextNo Fulltext-
Appears in Collections:ARTICLE/BOOK PUBLICATION
Show simple item record

Page view(s)

68
checked on Nov 13, 2025

Google ScholarTM

Check

Altmetric

Altmetric


Items are protected by © Copyright of Vietnamese - German University Library

© Copyright 2020 by Vietnamese - German University Library.
Add: Ring road 4, Quarter 4, Thoi Hoa Ward, Ben Cat City, Binh Duong Province
Tel.:(0274) 222 0990. Ext.: 70206