Electronic, magnetic, and electric properties of g-GaN monolayer adsorbing superhalogens

Abstract

The electronic, magnetic, and electric behaviours of superhalogen molecules XY3 (X = Be, Mg, Ca; Y = F, Cl, Br) adsorbed on g-GaN monolayer (denoted as XY3@GaN) have been studied based on first-principles approaches. XY3@GaN are stable according to the binding energy and molecular dynamics simulation results. Because of the high electron affinities of the superhalogen molecules, the XY3 superhalogen molecule becomes a hole donor and the g-GaN monolayer becomes a hole acceptor, and p-doping is achieved. XY3@GaN are ferromagnetic half-metal with magnetic moment of 1 μB, which can be used in the field of spintronics device. In addition, XY3@GaN exhibit in-plane and out-of-plane piezoelectricity and negative differential resistance (NDR) behavior, which may open up new possibilities for g-GaN in the design of piezoelectric materials and switching devices.