2D-Double transition metal MXenes for spintronics applications: surface functionalization induced ferromagnetic half-metallic complexes. Issue 47 (1st November 2022)

• Record Type: Journal Article
• Authors: Dihingia, Kripa Dristi; Saikia, Swagata; Yedukondalu, N.; Saha, Supriya; Sastry, G. Narahari
• Is Part Of: Journal of materials chemistry. Volume 10:Issue 47(2022)
• Page Start: 17886
• Page End: 17898
• Publication Date: 2022-11-01
• Subjects: Materials -- Periodicals; Chemistry, Analytic -- Periodicals; Optical materials -- Research -- Periodicals; Electronics -- Materials -- Research -- Periodicals; 543.0284
• DOI: 10.1039/d2tc03067e
• Languages: English
• ISSNs: 2050-7526

Abstract

Abstract : Surface functionalization induced ferromagnetism and half-metallicity of 2D-Double transition metal-based carbide and nitride MXenes makes them promising materials for nano-spintronic and electronic device applications. Abstract : MXenes are rapidly emerging two-dimensional (2D) materials with thickness, composition, and functionalization-dependent outstanding properties having applications in diverse fields. To disclose the nano-spintronic applications of 2D-double transition metal (DTM) carbide and nitride-based pristine and surface-functionalized MXenes (, M′ and M′′ = Cr, Mo, W; X = C/N; T = –F/–OH/O), a systematic investigation has been performed on their structural stability, magnetic properties and electronic structure using spin-polarized first-principles calculations. 36 stable functionalized MXenes were screened from 144 explored DTM based MXenes. The explored materials exhibit striking properties, having a wide range of magnetic ground states, from non-magnetic to ferromagnetic, and then to antiferromagnetic, accompanied by metallic to half-metallic or gapless half-metallic properties, depending on the transition metal(s) and terminating group. Mo and W-based MXenes are found to be nonmagnetic and metallic, whereas Cr–Mo and Cr–W-based MXenes are magnetic with varying metallic behavior. W2 CrN2 O2 and Mo2 CrN2 O2 systems are found to be ferromagnetic half-metallic 2D materials with a direct band gap of 1.35 eV and 0.77 eV respectively, in the minority spin channel. A comprehensive study on DTM MXenes, which show intrinsic half-metallic properties along with robust ferromagnetism, opens up a class of promising new 2D materials with tunable magnetic and electronic properties for potential device applications in nano-spintronics and electronics.