Spin-resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons
Abstract
Here, we present a first-principles theoretical study of electric field-and straincontrolled intrinsic half-metallic properties of zigzagged aluminium nitride (AlN) nanoribbons. We show that the half-metallic property of AlN ribbons can undergo a transition into fully-metallic or semiconducting behavior with application of an electric field or uniaxial strain. An external transverse electric field induces a full charge screening that renders the material semiconducting. In contrast, as uniaxial strain varies from compressive to tensile, a spin-resolved selective self-doping increases the half-metallic character of the ribbons. The relevant strain-induced changes in electronic properties arise from band structure modifications at the Fermi level as a consequence of a spin-polarized charge transfer between p-orbitals of the N and Al edge atoms in a spin-resolved self-doping process. This band structure tunability indicates the possibility of designing magnetic nanoribbons with tunable electronic structure by deriving edge states from elements with sufficiently different localization properties. Finite temperature molecular dynamics reveal a thermally stable half-metallic nanoribbon up to room temperature.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1565125
- Grant/Contract Number:
- AC02-05CH11231; AC05-00OR22725
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Nano Research
- Additional Journal Information:
- Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 1998-0124
- Publisher:
- Springer
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 77 NANOSCIENCE AND NANOTECHNOLOGY; chemistry; science & technology; materials science; physics; aluminum nitride; half-metallicity; strain; electric field
Citation Formats
Lopez-Bezanilla, Alejandro, Ganesh, P., Kent, Paul R. C., and Sumpter, Bobby G. Spin-resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons. United States: N. p., 2013.
Web. doi:10.1007/s12274-013-0371-1.
Lopez-Bezanilla, Alejandro, Ganesh, P., Kent, Paul R. C., & Sumpter, Bobby G. Spin-resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons. United States. https://doi.org/10.1007/s12274-013-0371-1
Lopez-Bezanilla, Alejandro, Ganesh, P., Kent, Paul R. C., and Sumpter, Bobby G. 2013.
"Spin-resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons". United States. https://doi.org/10.1007/s12274-013-0371-1. https://www.osti.gov/servlets/purl/1565125.
@article{osti_1565125,
title = {Spin-resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons},
author = {Lopez-Bezanilla, Alejandro and Ganesh, P. and Kent, Paul R. C. and Sumpter, Bobby G.},
abstractNote = {Here, we present a first-principles theoretical study of electric field-and straincontrolled intrinsic half-metallic properties of zigzagged aluminium nitride (AlN) nanoribbons. We show that the half-metallic property of AlN ribbons can undergo a transition into fully-metallic or semiconducting behavior with application of an electric field or uniaxial strain. An external transverse electric field induces a full charge screening that renders the material semiconducting. In contrast, as uniaxial strain varies from compressive to tensile, a spin-resolved selective self-doping increases the half-metallic character of the ribbons. The relevant strain-induced changes in electronic properties arise from band structure modifications at the Fermi level as a consequence of a spin-polarized charge transfer between p-orbitals of the N and Al edge atoms in a spin-resolved self-doping process. This band structure tunability indicates the possibility of designing magnetic nanoribbons with tunable electronic structure by deriving edge states from elements with sufficiently different localization properties. Finite temperature molecular dynamics reveal a thermally stable half-metallic nanoribbon up to room temperature.},
doi = {10.1007/s12274-013-0371-1},
url = {https://www.osti.gov/biblio/1565125},
journal = {Nano Research},
issn = {1998-0124},
number = 1,
volume = 7,
place = {United States},
year = {Wed Oct 16 00:00:00 EDT 2013},
month = {Wed Oct 16 00:00:00 EDT 2013}
}
Web of Science
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