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Novel Porous Aluminum Nitride Monolayer Structures A First-principles Study

By using ab inito calculations within Density Functional Theory, we have explored the possible structures and various properties of porous AlN monolayer materials. Two kinds of porous AlN monolayer are identified, and the phonon dispersion spectrum together with the ab inito molecular dynamics simulations demonstrate that their structures are stable. We further show that these AlN porous monolayers have well-defined porous nanostructures and even higher specific surface areas, namely, which can be comparable with graphene, and can also be maintained evenly at high temperatures. Furthermore, both porous monolayers exhibit semiconductor properties with 2.89 eV and 2.86 eV indirect band gap, respectively. In addition, the electronic structures of such porous monolayers can be modulated by strains. The band gap of porous AlN monolayer experiences an indirect-direct transition when biaxial strain is applied. A moderate 9% compression can trigger this gap transition. These results indicate that the porous AlN monolayer may potentially be used for optoelectronic applications, as well as for underlying catalysts in the future.