Phase stability, mechanical and optoelectronic properties of two novel phases of AlN

Abstract

Two novel aluminum nitride (which is bct-AlN at ambient pressure, and h-AlN at higher pressure) were predicted using first-principles calculations. The mechanical and phonon dispersion results indicate that bct-AlN is mechanically and dynamically stable at zero pressure, h-AlN phase can be stabilized by increasing pressure and it is mechanically and dynamically stable at 10 GPa. bct-AlN is more favorable than rs-AlN in thermodynamics at ambient pressure. Our calculated band gap of bct-AlN is 5.85 eV. It can be used as semiconductor device and optoelectronic device due to its inherent wide direct band gap. For bct-AlN, the shortest Al–N bond length is 1.8476 Å and its bond order index is 1.28, which shows that strong covalent bonds are formed between Al atoms and N atoms. Moreover, the anisotropy of Young’s modulus and optical properties can be noticed obviously for bct-AlN.