Details
| Original language | English |
|---|---|
| Pages (from-to) | 7540–7550 |
| Journal | ACS Applied Electronic Materials |
| Volume | 6 |
| Issue number | 10 |
| Early online date | 28 Sept 2024 |
| Publication status | Published - 22 Oct 2024 |
Abstract
The exploration of silicon nanotubes (SiNTs) has garnered significant interest in recent years due to their potential applications in various fields, including microelectronics, nano-optics, and energy-storage devices. Unlike carbon nanotubes, SiNTs exhibit unique structural and electronic properties owing to the distinctive bonding characteristics of silicon atoms. While theoretical investigations have provided valuable insights into the stability and electronic properties of SiNTs, experimental synthesis methods have faced challenges in producing single-walled SiNTs with diameters comparable to their carbon counterparts. This study employed theoretical methods to investigate the structural stability, bonding properties, and electronic structure of different types of SiNTs. Our analysis covers a range of SiNT geometries, including armchair and zigzag hexagonal (h-SiNTs) and gear-like (g-SiNTs) as well as ladder-like (l-SiNTs) structures with different diameters. The h- and g-SiNTs show higher stability at larger diameters, while the l-SiNTs are more stable at lower diameters; surprisingly, the nanotube with pentagon cross-section shows the highest stability. Moreover, g-SiNTs generally show better stability than h-SiNTs. Additionally, electronic structure analyses reveal distinct structural and electrical properties of different SiNT types, providing valuable insights for future research and development in nanoelectronics and other applications. Except armchair g-SiNTs, almost all other SiNTs have a zero band gap.
Keywords
- bonding properties, Car−Parrinello molecular dynamics, density functional theory, electronic structure, silicon nanotubes
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Materials Science(all)
- Materials Chemistry
- Chemistry(all)
- Electrochemistry
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In: ACS Applied Electronic Materials, Vol. 6, No. 10, 22.10.2024, p. 7540–7550.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Exploring the Structural and Electronic Properties of Different Types of Silicon Nanotubes
T2 - A First-Principles Study
AU - Rashidi, Donna
AU - Hakimi, Maryam
AU - Frank, Irmgard
AU - Nadimi, Ebrahim
N1 - Publisher Copyright: © 2024 American Chemical Society.
PY - 2024/10/22
Y1 - 2024/10/22
N2 - The exploration of silicon nanotubes (SiNTs) has garnered significant interest in recent years due to their potential applications in various fields, including microelectronics, nano-optics, and energy-storage devices. Unlike carbon nanotubes, SiNTs exhibit unique structural and electronic properties owing to the distinctive bonding characteristics of silicon atoms. While theoretical investigations have provided valuable insights into the stability and electronic properties of SiNTs, experimental synthesis methods have faced challenges in producing single-walled SiNTs with diameters comparable to their carbon counterparts. This study employed theoretical methods to investigate the structural stability, bonding properties, and electronic structure of different types of SiNTs. Our analysis covers a range of SiNT geometries, including armchair and zigzag hexagonal (h-SiNTs) and gear-like (g-SiNTs) as well as ladder-like (l-SiNTs) structures with different diameters. The h- and g-SiNTs show higher stability at larger diameters, while the l-SiNTs are more stable at lower diameters; surprisingly, the nanotube with pentagon cross-section shows the highest stability. Moreover, g-SiNTs generally show better stability than h-SiNTs. Additionally, electronic structure analyses reveal distinct structural and electrical properties of different SiNT types, providing valuable insights for future research and development in nanoelectronics and other applications. Except armchair g-SiNTs, almost all other SiNTs have a zero band gap.
AB - The exploration of silicon nanotubes (SiNTs) has garnered significant interest in recent years due to their potential applications in various fields, including microelectronics, nano-optics, and energy-storage devices. Unlike carbon nanotubes, SiNTs exhibit unique structural and electronic properties owing to the distinctive bonding characteristics of silicon atoms. While theoretical investigations have provided valuable insights into the stability and electronic properties of SiNTs, experimental synthesis methods have faced challenges in producing single-walled SiNTs with diameters comparable to their carbon counterparts. This study employed theoretical methods to investigate the structural stability, bonding properties, and electronic structure of different types of SiNTs. Our analysis covers a range of SiNT geometries, including armchair and zigzag hexagonal (h-SiNTs) and gear-like (g-SiNTs) as well as ladder-like (l-SiNTs) structures with different diameters. The h- and g-SiNTs show higher stability at larger diameters, while the l-SiNTs are more stable at lower diameters; surprisingly, the nanotube with pentagon cross-section shows the highest stability. Moreover, g-SiNTs generally show better stability than h-SiNTs. Additionally, electronic structure analyses reveal distinct structural and electrical properties of different SiNT types, providing valuable insights for future research and development in nanoelectronics and other applications. Except armchair g-SiNTs, almost all other SiNTs have a zero band gap.
KW - bonding properties
KW - Car−Parrinello molecular dynamics
KW - density functional theory
KW - electronic structure
KW - silicon nanotubes
UR - http://www.scopus.com/inward/record.url?scp=85205780065&partnerID=8YFLogxK
U2 - 10.1021/acsaelm.4c01372
DO - 10.1021/acsaelm.4c01372
M3 - Article
AN - SCOPUS:85205780065
VL - 6
SP - 7540
EP - 7550
JO - ACS Applied Electronic Materials
JF - ACS Applied Electronic Materials
IS - 10
ER -