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First-principles calculations for the structural and electronic properties of GaAs1−xPx nanowires

Author

Listed:
  • Rezek Mohammad

    (Applied Science College, Palestine Technical University, WestBank, Palestine)

  • Şenay Katırcıoğlu

    (Department of Physics, Middle East Technical University, 06800 Ankara, Turkey)

Abstract

Structural stability and electronic properties of GaAs1−xPx (0.0≤x≤1.0) nanowires (NWs) in zinc-blende (ZB) (∼5≤ diameter ≤∼21Å) and wurtzite (WZ) (∼5≤diameter≤∼29Å) phases are investigated by first-principles calculations based on density functional theory (DFT). GaAs (x=0.0) and GaP (x=1.0) compound NWs in WZ phase are found energetically more stable than in ZB structural ones. In the case of GaAs1−xPx alloy NWs, the energetically favorable phase is found size and composition dependent. All the presented NWs have semiconductor characteristics. The quantum size effect is clearly demonstrated for all GaAs1−xPx (0.0≤x≤1.0) NWs. The band gaps of ZB and WZ structural GaAs compound NWs with ∼10≤ diameter ≤∼21Å and ∼5≤diameter≤∼29Å, respectively are enlarged by the addition of concentrations of phosphorus for obtaining GaAs1−xPx NWs proportional to the x values around 0.25, 0.50 and 0.75.

Suggested Citation

  • Rezek Mohammad & Şenay Katırcıoğlu, 2016. "First-principles calculations for the structural and electronic properties of GaAs1−xPx nanowires," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 27(03), pages 1-16, March.
    • Handle: RePEc:wsi:ijmpcx:v:27:y:2016:i:03:n:s0129183116500352
    DOI: 10.1142/S0129183116500352
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