Aluminum nitride has significant prospect as a kind of ceramic material in applications such as semiconductors,sensors and other electronic devices. In this work, a novel AlN nanostructure is reported in terms of the opti-mized atomic structure, energetics, phonon dispersions and electronic structures employing the state-of-the-artDensity functional theory (DFT). The interesting propeller-shaped AlN nanowire structure is determined with itsdetailed bond lengths and bond angles identified. In this structure, the orbital hybridization of Al and N atomswith coordination number of three is sp2, and hybridization of Al and N atoms with coordination number of fourandfive are sp3 and sp3d, respectively. The binding energy and work function of the novel AlN nanostructureare−4.855 eV and−5.326 eV, respectively. The charge distribution inside the novel structure has also beenexplored through the differential charge density and the Bader charge analysis. The nanostructure has a bandgap of 2.5 eV with its deep electronic structure revealed. This theoretical study proposes a new type of AlNnanowire and will make guidance for experimentalists to design novel III-V group ceramic nanostructures forsemiconductor or other functional applications.

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https://doi.org/10.1016/J.CERAMINT.2019.08.083