Magnetic and self-doping in g-GaN monolayer adsorbing superhalogens

Magnetism and self-doping induced by adsorbing superhalogens in g-GaN are expected to be applied in the field of spintronics and electronics. The adsorption, electronic, and magnetic behaviors of superhalogens (MnCl3, ScCl4, YCl4, and LaCl4) adsorbed on g-GaN are investigated using density functional theory (DFT). The most stable structures of MnCl3, ScCl4, YCl4, and LaCl4 adsorbed g-GaN systems (which are denoted as MnCl3@GaN, ScCl4@GaN, YCl4@GaN, and LaCl4@GaN) are demonstrated by the phonon spectra and ab initio molecular dynamics (AIMD) simulations. Semiconductor ferromagnetism is realized in MnCl3@GaN and half-metal ferromagnetism is realized in ScCl4@GaN, YCl4@GaN, and LaCl4@GaN. Owing to the high electron affinity of the superhalogen, the charge is transferred from the g-GaN layer to the superhalogens, so self-doping is induced, and p-doping g-GaN is obtained.