Metallic-semiconducting transition of silicon nanowires by surface passivation

Dass, Devi

doi:10.1016/j.rsurfi.2021.100009

Cited by 2 publications

(2 citation statements)

References 55 publications

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“…We conclude that the actual electrical properties of SiNWs are strongly dependent on the growth directions and may be tuned by the chemical environment of the dangling bonds, as well as by the size, position and valence state of additional dopant atoms. These results confirm and substantially extend earlier findings obtained by David and Rurali et al [68].…”

Section: Structural Propertiessupporting

confidence: 93%

“…As the nanowires were oriented along the z direction, the energy levels were specified by two quantum numbers: the Bloch vector k z and the band index n. The general features of the bands of all nanowires could be analyzed by comparing them with the band structure of bulk Si. Experimentally, bulk Si is an indirect band gap semiconductor that has a band gap of 1.17 eV, making it suitable for constructing micro-electronic devices such as field effect transistors (FETs) [68].…”

Section: Structural Propertiesmentioning

confidence: 99%

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

Al-Nuaimi,

Hilser,

Gemming

2024

Crystals

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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.

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Section: Structural Propertiessupporting

confidence: 93%

Section: Structural Propertiesmentioning

confidence: 99%

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

Al-Nuaimi,

Hilser,

Gemming

2024

Crystals

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Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires

et al. 2022

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Using first-principles calculations based on density functional theory, we investigated the effects of surface functionalization on the energetic and electronic properties of hydrogenated and chlorinated silicon nanowires oriented along the <112> direction. We show that the band structure is strongly influenced by the diameter of the nanowire, while substantial variations in the formation energy are observed by changing the passivation species. We modeled an octane moiety absorption on the (111) and (110) surface of the silicon nanowire to address the effects on the electronic structure of the chlorinated and hydrogenated systems. We found that the moiety does not substantially affect the electronic properties of the investigated systems. Indeed, the states localized on the molecules are embedded into the valence and conduction bands, with no generation of intragap energy levels and moderated change in the band gap. Therefore, Si-C bonds can enhance protection of the hydrogenated and chlorinated nanowire surfaces against oxidation without substantial modification of the electronic properties. However, we calculated a significant charge transfer from the silicon nanowires to the octane moiety.

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Metallic-semiconducting transition of silicon nanowires by surface passivation

Cited by 2 publications

References 55 publications

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

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

Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires

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