Tuning the electronic and magnetic properties of monolayer germanium triphosphide adsorbed by halogen atoms: Insights from first principles study

Abstract

Abstract Using first-principles calculations, we explored the adsorption effects on the electronic and magnetic properties of halogen atoms (F, Cl, Br, and I) on monolayer germanium triphosphide (GeP3). After adsorption, the binding energies of all adsorbed systems are extremely low, which implies a remarkable thermodynamic stability. A significant charge transfer from the monolayer GeP3 to the halogen atoms occurs, resulting in a stable P-type doping. Besides, the work function of monolayer GeP3 can be effectively tuned by the adsorption of the halogen atoms (F, Cl, Br, and I). The system adsorbed by halogen atoms can induce the spin polarization band structures. Particularly, F, Cl, and Br atoms adsorbed GeP3 monolayer all show a metallic character, whereas the adsorption of I results in an interesting half-metallic character. The calculations also show that the pristine monolayer GeP3 is non-magnetic (NM), whereas all adsorbed configurations show a significant ferromagnetic (FM) character. Additionally, the binding energies of adsorbed GeP3 monolayers can be efficiently modified when applying an electric field from 0 V/A to 1 V/A. These valuable findings imply that the halogen atoms adsorbed GeP3 monolayer holds valuable potential for the design of spintronic nano-devices.