Effects of 3d transition-metal doping on electronic and magnetic properties of MoS₂nanoribbons

Abstract

The electronic and magnetic properties of MoS2 nanoribbons doped with 3d transitional metals (TMs) were investigated using first-principles calculations. Clean armchair MoS2 nanoribbons (AMoS2NRs) are nonmagnetic semiconductors whereas clean zigzag MoS2 nanoribbons (ZMoS2NRs) are metallic magnets. The 3d TM impurities tend to substitute the outermost cations of AMoS2NRs and ZMoS2NRs, which are in agreement with the experimental results reported. The magnetization of the 3d-TM-impurity-doped AMoS2NRs and ZMoS2NRs is configuration dependent. The band gap and carrier concentration of AMoS2NRs can be tuned by 3d-TM doping. Fe-doped AMoS2NRs exhibit ferromagnetic characteristics and the Curie temperature (T(C)) can be tuned using different impurity concentrations. Co-doped ZMoS2NRs are strongly ferromagnetic with a T(C) above room temperature.

Tetrathiafulvalene-containing polymers for simultaneous non-covalent modification and electronic modulation of MoS2 nanomaterials

“…, inorganic ions, tertiary amines, ionic liquids and small molecule electron donors). 20 – 23 In one example, Javey and coworkers used benzyl viologen, a small molecule donor, to n-dope MoS 2 . The extent of doping was probed through fabrication of FETs to demonstrate the efficacy of such non-covalent functionalization.…”

Magnetic properties of transition metal dichalcogenides-Fe/Ir(111) interfaces from first principles

“…In addition, the spin-valve effect was evidenced in experiments performed for a monolayer MoS 2 acting as a nonmagnetic spacer in NiFe/MoS 2 /NiFe heterostructures [31] and a similar spin-dependent transport behavior was revealed for Fe 3 O 4 /MoS 2 /Fe 3 O 4 magnetic tunnel junctions [32]. From a theoretical point of view, several studies focused especially on the electronic properties of the intrinsic magnetic VS 2 and VSe 2 monolayers [33,34], in TMD nanoribbons [35,36], in hydrogenated [37] and fluorinated [38] single TMD layers, and in TMD monolayers doped with transition metal atoms [39][40][41] or strain-induced ones [42][43][44]. On the other hand, less attention was focused on the properties of TMDs on magnetic substrates [45][46][47][48][49][50] that can serve, for instance, as electrodes in spintronic devices [51].…”

The impact of Fe atom on the spin-filter and spin thermoelectric properties of Au-Fe@C20-Au monomer and dimer systems

“…In addition to the EMFs, the TM atoms, encapsulated in the other buckyballs molecule such as B 40 , can induce SP 24 . The placement of TM atoms has been reported also in numerous other structures [25][26][27][28][29][30][31][32] . Thermoelectric properties of EMFs have been considered experimentally and theoretically in recent years.…”