Large spin-filtering effect in Ti-doped defective zigzag graphene nanoribbon

• Published in: Physical chemistry chemical physics : PCCP Vol. 18; no. 24; pp. 16224 - 16228
• Main Authors: Tawfik, Sherif Abdulkader, Cui, X. Y, Ringer, S. P, Stampfl, C
• Format: Journal Article
• Language: English
• Published: England 28.06.2016
• Subjects: Channels; Dopants; Filtering; Filtration; Graphene; Nanostructure; Titanium; Transition metals
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c6cp01601d

Through first-principles calculations using the nonequilibrium Green's function formalism together with density functional theory, we study the conductance of double-vacancy zigzag graphene nanoribbons doped with four transition metal atoms Ti, V, Cr and Fe. We show that Ti doping induces large spin-filtering with an efficiency in excess of 90% for bias voltages below 0.5 V, while the other metal adatoms do not induce large spin filtering. This is despite the fact that the Ti dopant possesses small spin moment, while large moments reside on V, Cr and Fe dopants. Our analysis shows that the suppression of transmission in the spin-down channel in the Ti-doped graphene nanoribbon, thus the large spin filtering efficiency, is due to transmission anti-resonance arising from destructive quantum interference. These findings suggest that the decoration of graphene with titanium, and possibly other transition metals, can act as effective spin filters for nanospintronic applications. We theoretically study the conductance of double-vacancy zigzag graphene nanoribbons doped with Ti, V, Cr and Fe, and find that Ti doping, despite possessing small spin moment at Ti site, induces large spin-filtering with an efficiency in excess of 90% for bias voltages below 0.5 V.