Structural stability and magnetic-exchange coupling in Mn-doped monolayer/bilayer MoS₂

Abstract

Ferromagnetic (FM) two-dimensional (2D) transition metal dichalcogenides (TMDs) have potential applications in modern electronics and spintronics and doping of TMDs with transition metals can enhance the magnetic characteristics. In this work, the structural stability, electronic states, and magnetic properties of Mn-doped monolayer/bilayer MoS are studied systematically by first-principles calculations. Substitutional Mn dopants at the Mo sites are energetically favorable in both monolayer and bilayer MoS under the S-rich condition which is common in the synthesis of MoS nanosheets. Two Mn dopants participate in the FM interaction in monolayer MoS and magnetic coupling of two Mn dopants via the double-exchange mechanism can be mediated by the nearest neighboring S. Magnetic coupling can be ascribed to the competition between the double-exchange, direct-exchange, and super-exchange interactions, which take place between two Mn dopants in bilayer MoS with the MnMn, MnMn and Mn-Mn configurations. Our results reveal the geometrical dependence of magnetic-exchange coupling suggesting that Mn-doped monolayer/bilayer MoS has large potential in spintronic devices.

Dual‐Additive Assisted Chemical Vapor Deposition for the Growth of Mn‐Doped 2D MoS2 with Tunable Electronic Properties

“…In another work, Suh et al found that the substitutional doping of MoS 2 with Nb leads to its structural transformation from the 2H to the 3R phase . Recent theoretical studies revealed that if one can dope nonlike elements (the elements which cannot form TMDCs by themselves, e.g., Cr, Fe, Mn) into TMDCs, it could potentially modify the properties of TMDCs in a larger extension and endow TMDCs with unique features like dilute magnetic property and spintronic applications, and many efforts have been devoted in 2D materials . Nevertheless, nonlike elements and metals in TMDCs have distinct properties, making it challenging to incorporate these elements into TMDCs and only limited success have been made in the past few years.…”

Strain engineering on the electronic states of two-dimensional GaN/graphene heterostructure

“…Two-dimensional (2D) materials have received considerable attention owing to their extraordinary electronic, optical, mechanical, chemical, and thermal properties, which make these materials promising for next-generation optoelectronic and nanoelectronic devices. [1][2][3][4][5][6][7] More recently, the main research focus has shied from monocomponent systems to hybrid ones composed of at least two types of chemically different 2D materials, such as graphene/hexagonal boron nitride (h-BN), 8 graphene/black phosphorene (BP), 9 and graphene/transition metal dichalcogenides (TMDs), 10 for the van der Waals (vdW) heterostructure formed between participating materials. This strategy could not only overcome the lattice mismatch-induced defects in participating materials synthesized by epitaxial growth but can also induce excellent physical properties, [11][12][13][14][15][16] thus leading to some very intriguing phenomena such Hofstadter's buttery spectrum, 17,18 strongly bound excitons, 19,20 and spin valley polarization.…”

Effect of interfacial defects on the electronic properties of graphene/g-GaN heterostructures

“…Recently, a great number of two-dimensional (2D) materials as promising candidates for next-generation electronic devices have been discovered and studied due to their outstanding properties. [1][2][3][4][5][6][7][8] Graphene, a 2D sp 2 -hybridized carbon monolayer, is known to have many fascinating electronic and quantum transport properties, such as massless Dirac fermions, high carrier mobility and an intriguing quantum Hall effect, which makes it a potential material in nanoelectronic and related devices. 9,10 Unfortunately, the gapless nature of graphene hinders its application in electronic devices.…”