Theoretical Prediction of a Novel Aluminum Nitride Nanostructure: Atomistic Exposure

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 optimized atomic structure, energetics, phonon dispersions and electronic structures employing the state-of-the-art Density functional theory (DFT). The interesting propeller-shaped AlN nanowire structure is determined with its detailed bond lengths and bond angles identified. In this structure, the orbital hybridization of Al and N atoms with coordination number of three is sp2, and hybridization of Al and N atoms with coordination number of four and five are sp3 and sp3d, respectively. The binding energy and work function of the novel AlN nanostructure are -4.855 eV and -5.326 eV, respectively. The charge distribution inside the novel structure has also been explored through the differential charge density and the Bader charge analysis. The nanostructure has a band gap of 2.5 eV with its deep electronic structure revealed. This theoretical study proposes a new type of AlN nanowire and will make guidance for experimentalists to design novel III-V group ceramic nanostructures for semiconductor or other functional applications.