Electronic and magnetic properties of germanene: Surface functionalization and strain effects

Abstract

The surface functionalization and strain effects on the structural, electronic, and magnetic properties of full-/half-passivated germanenes are investigated systematically by the first-principle calculations within density functional theory. It is found that the germanenes with full-passivation have different band structures. i.e., the band-gap of GeH is larger than that of GeF and GeCl. Interestingly, when surface passivation and strain are utilized, germanenes go through a transformation from semiconductor to semi-metal. Moreover, germanenes with half-passivation present different magnetic characters, i.e,. Ge2H is a ferromagnetic semiconductor, while Ge2F and Ge2Cl are anti-ferromagnetic semiconductors. The stability of magnetic coupling of Ge2Xs can be modulated by external strain. Our calculations indicate that the electronic and magnetic properties of passivated-germanenes strongly depend on their surface functionalization and strain effects.