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Structural and electronic properties of MgGexSn(1-x)N2 semiconductors: The density functional theory investigation

Journal of physics. Conference series, 2018, Vol.1144 (1) [Peer Reviewed Journal]

Published under licence by IOP Publishing Ltd ;ISSN: 1742-6588 ;EISSN: 1742-6596 ;DOI: 10.1088/1742-6596/1144/1/012149

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  • Title:
    Structural and electronic properties of MgGexSn(1-x)N2 semiconductors: The density functional theory investigation
  • Author: Kanchiang, K ; Cheiwchanchamnangij, T ; Laosiritaworn, Y ; Pramchu, S ; Jaroenjittichai, A P
  • Is Part Of: Journal of physics. Conference series, 2018, Vol.1144 (1)
  • Description: In this work, we studied the lattice dynamics and electronic structures of nitride semiconductors MgGexSn(1-x)N2, where x = 0, 0.25, 0.5, 0.75 and 1, using density functional theory (DFT) calculations. The core electronic states were represented via ultrasoft pseudo-potentials. From the results, lattice constants of MgGexSn(1-x)N2 compounds decrease with increasing Ge concentrations according to the Vegard's law, where the lattice bowing coefficients pa, pb and pc are 0.043, -0.019 and 0.087 Å respectively. For the electronic band structure, the N-p dominated valence band was found to shift down and IV-s dominated conduction band moves up with increasing the Ge concentrations. In addition, the energy gap bowing coefficients pe is 0.916 eV.
  • Publisher: IOP Publishing
  • Language: English
  • Identifier: ISSN: 1742-6588
    EISSN: 1742-6596
    DOI: 10.1088/1742-6596/1144/1/012149
  • Source: Open Access: IOP Publishing Free Content
    Geneva Foundation Free Medical Journals at publisher websites
    IOPscience (Open Access)
    ProQuest Central
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