Tuning electronic properties of fully hydrogenated AlN nanosheets by external electric field: A van der Waals density functional study

In this paper, the structural and electronic properties of two dimensional (2D) fully hydrogenated AlN nanosheets have been investigated by density functional theory computations with van der Waals (vdW) correction. The results demonstrate that there exists strong hydrogen bonding between the nanosheets. Especially, fully hydrogenated AlN monolayer and bilayer nanosheets both have an indirect band gap, irrespective of stacking pattern and thickness. The band gap of fully hydrogenated AlN monolayer and bilayer can be flexibly reduced by applying an external electronic field (E-field), resulting in a semiconductor → metal transition. The results provide many useful insights for the wide applications of AlN nanosheets in electronics and optoelectronics.