Electronic and magnetic properties of germanene: Surface functionalization and strain effects. (January 2016)

• Record Type: Journal Article
• Authors: Liang, Pei; Liu, Yang; Xing, Song; Shu, Haibo; Tai, Bo
• Is Part Of: Solid state communications. Volume 226(2016)
• Page Start: 19
• Page End: 24
• Publication Date: 2016-01
• Subjects: Passivated germanene -- Band gap -- Magnetic property -- Density functional theory; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2015.10.021
• Languages: English
• ISSNs: 0038-1098

Abstract

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, . Ge2 H is a ferromagnetic semiconductor, while Ge2 F and Ge2 Cl are anti-ferromagnetic semiconductors. The stability of magnetic coupling of Ge2 Xs 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. Highlights: The germanenes with full-passivation have different band structures. i.e., the band-gap of GeH is larger than that of GeF and GeCl. When surface passivation and strain are utilized, germanenes go through a transformation from semiconductor to semi-metal. The stability of magnetic coupling of Ge2Xs can be modulated by external strain.