Edge effects on the electronic properties of phosphorene nanoribbons
Abstract
Two dimensional few-layer black phosphorus crystal structures have recently been fabricated and have demonstrated great potential in electronic applications. In this work, we employed first principles density functional theory calculations to study the edge and quantum confinement effects on the electronic properties of the phosphorene nanoribbons (PNR). Different edge functionalization groups, such as H, F, Cl, OH, O, S, and Se, in addition to a pristine case were studied for a series of ribbon widths up to 3.5 nm. It was found that the armchair-PNRs (APNRs) are semiconductors for all edge groups considered in this work. However, the zigzag-PNRs (ZPNRs) show either semiconductor or metallic behavior in dependence on their edge chemical species. Family 1 edges (i.e., H, F, Cl, OH) form saturated bonds with P atoms in the APNRs and ZPNRs, and the edge states keep far away from the band gap. However, Family 2 edges (pristine, O, S, Se) form weak unsaturated bonds with the p{sub z} orbital of the phosphorus atoms and bring edge states within the band gap of the ribbons. For the ZPNRs, the edge states of Family 2 are present around the Fermi level within the band gap, which close up the band gapmore »
- Authors:
-
- School of Letters and Sciences, Arizona State University, Mesa, Arizona 85212 (United States)
- Department of Physics, Arizona State University, Tempe, Arizona 85287 (United States)
- Publication Date:
- OSTI Identifier:
- 22305798
- Resource Type:
- Journal Article
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Volume: 116; Journal Issue: 14; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 77 NANOSCIENCE AND NANOTECHNOLOGY; ATOMS; CONFINEMENT; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; FERMI LEVEL; NANOSTRUCTURES; PHOSPHORUS COMPOUNDS; SEMICONDUCTOR MATERIALS; TWO-DIMENSIONAL CALCULATIONS
Citation Formats
Peng, Xihong, Copple, Andrew, Wei, Qun, and School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071. Edge effects on the electronic properties of phosphorene nanoribbons. United States: N. p., 2014.
Web. doi:10.1063/1.4897461.
Peng, Xihong, Copple, Andrew, Wei, Qun, & School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071. Edge effects on the electronic properties of phosphorene nanoribbons. United States. https://doi.org/10.1063/1.4897461
Peng, Xihong, Copple, Andrew, Wei, Qun, and School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071. 2014.
"Edge effects on the electronic properties of phosphorene nanoribbons". United States. https://doi.org/10.1063/1.4897461.
@article{osti_22305798,
title = {Edge effects on the electronic properties of phosphorene nanoribbons},
author = {Peng, Xihong and Copple, Andrew and Wei, Qun and School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071},
abstractNote = {Two dimensional few-layer black phosphorus crystal structures have recently been fabricated and have demonstrated great potential in electronic applications. In this work, we employed first principles density functional theory calculations to study the edge and quantum confinement effects on the electronic properties of the phosphorene nanoribbons (PNR). Different edge functionalization groups, such as H, F, Cl, OH, O, S, and Se, in addition to a pristine case were studied for a series of ribbon widths up to 3.5 nm. It was found that the armchair-PNRs (APNRs) are semiconductors for all edge groups considered in this work. However, the zigzag-PNRs (ZPNRs) show either semiconductor or metallic behavior in dependence on their edge chemical species. Family 1 edges (i.e., H, F, Cl, OH) form saturated bonds with P atoms in the APNRs and ZPNRs, and the edge states keep far away from the band gap. However, Family 2 edges (pristine, O, S, Se) form weak unsaturated bonds with the p{sub z} orbital of the phosphorus atoms and bring edge states within the band gap of the ribbons. For the ZPNRs, the edge states of Family 2 are present around the Fermi level within the band gap, which close up the band gap of the ZPNRs. For the APNRs, these edge states are located at the bottom of the conduction band and result in a reduced band gap.},
doi = {10.1063/1.4897461},
url = {https://www.osti.gov/biblio/22305798},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 14,
volume = 116,
place = {United States},
year = {Tue Oct 14 00:00:00 EDT 2014},
month = {Tue Oct 14 00:00:00 EDT 2014}
}