We present a first-principles theoretical study of electric field- and straincontrolled intrinsic half-metallic properties of zigzagged aluminium nitride （A1N） nanoribbons. We show that the half-metallic property of...We present a first-principles theoretical study of electric field- and straincontrolled intrinsic half-metallic properties of zigzagged aluminium nitride （A1N） nanoribbons. We show that the half-metallic property of AIN 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 A1 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.展开更多
文摘We present a first-principles theoretical study of electric field- and straincontrolled intrinsic half-metallic properties of zigzagged aluminium nitride （A1N） nanoribbons. We show that the half-metallic property of AIN 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 A1 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.
