Tuning electronic and magnetic properties of AlN nanosheets with hydrogen and fluorine: First-principles prediction

We performed first-principles calculations to study the electronic structures and magnetic properties of the two-dimensional AlN nanosheet decorated with hydrogen and fluorine. The results show that the band gap of AlN nanosheet can be tuned significantly, and they can be a direct or an indirect semiconductor when decorated with H or F atoms on AlN surface. Spin-polarized calculations show that semi-decorated AlN sheets with H or F atoms can present a half-metal or p-type ferromagnetic (FM) semiconductor with Curie temperatures above room temperature. More interestingly, when AlN nanosheet co-decorated with H and F on each side, they show anisotropic semiconducting characters with a band gap of 1.02 eV. Our studies demonstrate that the decoration III–V group semiconductor nanosheets with foreign atoms might be an efficient route to tune the electronic and magnetic properties in low-dimensional materials.

► The band gap of AlN nanosheet can be tuned, and they can be a direct or an indirect semiconductor.
► Semi-decorated AlN sheets present a half-metallic or p-type FM properties.
► AlN nanosheet co-decorated with H and F on each side shows anisotropic semiconducting character.
► The decoration AlN nanosheet might be an efficient route to tune the electronic properties.