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

Rezek Mohammad () and Şenay Katırcıoğlu
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Rezek Mohammad: Applied Science College, Palestine Technical University, WestBank, Palestine
Şenay Katırcıoğlu: Department of Physics, Middle East Technical University, 06800 Ankara, Turkey

International Journal of Modern Physics C (IJMPC), 2016, vol. 27, issue 03, 1-16

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.

Keywords: GaAs1−xPx nanowires; DFT; structural properties; electronic properties (search for similar items in EconPapers)
Date: 2016
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DOI: 10.1142/S0129183116500352

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