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- Title
First-principles calculations for the structural and electronic properties of GaAsP nanowires.
- Authors
Mohammad, Rezek; Katırcıoğlu, Şenay
- Abstract
Structural stability and electronic properties of GaAsP () nanowires (NWs) in zinc-blende (ZB) ( diameter Å) and wurtzite (WZ) (Å) phases are investigated by first-principles calculations based on density functional theory (DFT). GaAs () and GaP () compound NWs in WZ phase are found energetically more stable than in ZB structural ones. In the case of GaAsP 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 GaAsP () NWs. The band gaps of ZB and WZ structural GaAs compound NWs with diameter Å and Å, respectively are enlarged by the addition of concentrations of phosphorus for obtaining GaAsP NWs proportional to the x values around 0.25, 0.50 and 0.75.
- Subjects
GALLIUM arsenide phosphide; ELECTRIC properties of nanowires; STRUCTURAL stability; SPHALERITE; SPIN-density functional theory; SEMICONDUCTOR characterization
- Publication
International Journal of Modern Physics C: Computational Physics & Physical Computation, 2016, Vol 27, Issue 3, p-1
- ISSN
0129-1831
- Publication type
Article
- DOI
10.1142/S0129183116500352