Density Functional Investigation of [001] and [111] SiNWs and the Effect of Doping with Boron and Phosphorus

In the present study, we investigate the influence of boron (B) and phosphorus (P) (p- and n-type, respectively) doping on the electronic properties of ultra-thin silicon nanowires (SiNWs) by gradient-corrected density functional calculations with the Perdew–Burke–Ernzerhof (PBE) approximation. In t...

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Bibliographic Details
Published in:Crystals (Basel) 2024-07, Vol.14 (7), p.585
Main Authors: Al-Nuaimi, Nedhal Ali Mahmood, Hilser, Florian, Gemming, Sibylle
Format: Article
Language:English
Subjects:
ABINIT
Atomic properties
Atomic structure
band structure
Boron
Chemical vapor deposition
Conduction bands
Density
Doping
Electron states
Investigations
Nanowires
Phosphorus
Physical properties
Si nanowire
Silicon
simulation
Software
Specific gravity
Wire
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Summary:In the present study, we investigate the influence of boron (B) and phosphorus (P) (p- and n-type, respectively) doping on the electronic properties of ultra-thin silicon nanowires (SiNWs) by gradient-corrected density functional calculations with the Perdew–Burke–Ernzerhof (PBE) approximation. In the limit of very small diameters (5–8 Å), both pristine and highly active unsaturated SiNWs with orientations along the [001] and [111] directions exhibit electronic states around the Fermi level, indicative of conductive properties. Conduction is further enhanced by the introduction of doping atoms, as demonstrated by the relative change in the band structures of SiNWs with and without B and P doping. This investigation provides an important insight into the electronic states of SiNWs, which are candidates for future electronics or sensing applications.
ISSN:2073-4352
2073-4352
DOI:10.3390/cryst14070585