Atomic Hydrogen Adsorption on Two-Dimensional AlN: DFT Study

Based on Density Functional Theory (DFT) calculations, we investigate the structural and energetics properties of the atomic hydrogen adsorption on two-dimensional (2D) hexagonal AlN. The obtained results show that hydrogen in hollow site induces volume expansion (~ 1.12%) of AlN monolayer. Whereas volume contraction is found for hydrogen in bridge, top Al and top N adsorption sites, due to the slight decrease of the lattice parameters (~ 0.32–0.8%). Hydrogen atom prefers to form a bond with nitrogen than aluminum in AlN monolayer with bond length H-N of 1.05 Å.