Spin-Resolved Self-Doping Tunes the Intrinsic Half-Metallicity of AlN Nanoribbons CNMS Staff Science Highlight writ e A. Lopez-Bezanilla, P. Ganesh, P. R. C Kent, B. G. Sumpter, Nano Res. DOI 10.1007/s12274-013-0371-1 Research Details • First principles computation of molecular orientation, bonding, and spin-resolved electronic structure • Improved computational capability to study the non-equilibrium electronic structure of complex materials • Approach enables opportunities for designing new materials exhibiting tunable electronic properties. Scientific Achievement Demonstrated how and why the half-metallic property of aluminum nitride (AlN) nanoribbons can undergo a transition to fully-metallic or semiconducting behavior with application of an electric field or uniaxial strain. Work was performed at the CNMS – ORNL. Significance and Impact The band structure tunability of AlN indicates the possibility of rationally designing magnetic nanoribbons with “on- demand” electronic structure. An external transverse electric field induces a full charge screening that renders the material semiconducting, while an uniaxial strain varying from compressive to tensile causes the spin-resolved, selective self-doping to increase the half-metallic character of the ribbons. Top, the real space distribution of the net-spin density corresponding to the electronic states of an AlN nanoribbon ([AlN] 6 (2)). The red and green isosurfaces correspond to net spin-↑ and spin-↓ electron densities respectively. Bottom, the spin- resolved band structure, within a narrow energy window around the Fermi level for different types/amount of strain.