Spin-resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons

Journal Article · Wed Oct 16 00:00:00 EDT 2013 · Nano Research

DOI:https://doi.org/10.1007/s12274-013-0371-1· OSTI ID:1565125

Lopez-Bezanilla, Alejandro ^[1]; Ganesh, P. ^[1]; Kent, Paul R. C. ^[1]; Sumpter, Bobby G. ^[1]

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1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
• Sponsoring Organization: USDOE Office of Science (SC)
• Grant/Contract Number: AC02-05CH11231; AC05-00OR22725
• OSTI ID: 1565125
• Journal Information: Nano Research, Vol. 7, Issue 1; ISSN 1998-0124
• Publisher: Springer
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
chemistry
science & technology
materials science
physics
aluminum nitride
half-metallicity
strain
electric field