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

Date

2016-03-01

Author

Mohammad, Rezek
Katırcıoğlu, Şenay

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Structural stability and electronic properties of GaAs1-xPx (0.0 <= x <= 1.0) nanowires (NWs) in zinc-blende (ZB) (similar to 5 <= diameter <= similar to 21 angstrom) and wurtzite (WZ) (similar to 5 <= diameter <= similar to 29 angstrom) phases are investigated by first-principles calculations based on density functional theory (DFT). GaAs (x = 0.0) and GaP (x = 1.0) compound NWs inWZ 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 similar to 10 <= diameter <= similar to 21 angstrom similar to 5 <= diameter <= similar to 29 angstrom, 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.

Subject Keywords

GaAs1-xPx nanowires, DFT, Structural properties, Electronic properties

URI

https://hdl.handle.net/11511/38948

Journal

INTERNATIONAL JOURNAL OF MODERN PHYSICS C

DOI

https://doi.org/10.1142/s0129183116500352

Collections

Department of Physics, Article

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Citation Formats

R. Mohammad and Ş. Katırcıoğlu, “First-principles calculations for the structural and electronic properties of GaAs1-xPx nanowires,” INTERNATIONAL JOURNAL OF MODERN PHYSICS C, pp. 0–0, 2016, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/38948.