Giant magnetic anisotropy in doped single layer molybdenum disulfide and fluorographene

Abstract

Stable monolayer materials based on existing, well known and stable two-dimensional crystal fluorographene and molybdenum disulfide are predicted to exhibit a huge magnetocrystalline anisotropy when functionalized with adsorbed transition metal atoms at vacant sides. Ab initio calculations within the density-functional theory formalism were performed to investigate the adsorption of the transitional metals in a single S (or F) vacancy of monolayer molybdenum disulfide (or fluorographene). We found strong bonding of the transitional metal atoms to the vacant sites with binding energies ranging from 2.5 to 5.2 eV. Our calculations revealed that these systems with adsorbed metal atoms exhibit a magnetic anisotropy, specifically the structures including Os and Ir show a giant magnetocrystalline anisotropy energy of 31-101 meV. Our results demonstrate the possibility of obtaining stable monolayer materials with huge magnetocrystalline anisotropy based on preexisting, well known and stable two-dimensional crystals: fluorographene and molybdenum disulfide. We believe that the results obtained here are useful not only for deeper understanding of the origin of magnetocrystalline anisotropy but also for the design of monolayer optoelectronic devices with novel functionalities.

Point defects in the 1T′ and 2H phases of single-layer MoS2 : A comparative first-principles study

“…Just to mention a very few examples, sulfur vacancies were shown to induce localized states 40 that enhance optical absorption 41 , lead to electronic transport via hopping in the low carrier density regime 42 , promote catalytic activity 43 and degrade thermal conductivity 44 . Under strain both Mo and S vacancies are expected to induce magnetism 45 and similar predictions were also reported for metal adatoms and antisite defects [46][47][48] , whereas a proper vacancy functionalization can lead to giant magnetocrystalline anisostropy 49 . Magnetic ordering was also experimentally observed in MoS 2 at room temperature upon proton irradiation, and its origin attributed to the defect formation 49 .…”

“…Under strain both Mo and S vacancies are expected to induce magnetism 45 and similar predictions were also reported for metal adatoms and antisite defects [46][47][48] , whereas a proper vacancy functionalization can lead to giant magnetocrystalline anisostropy 49 . Magnetic ordering was also experimentally observed in MoS 2 at room temperature upon proton irradiation, and its origin attributed to the defect formation 49 . Additionally, both vacancies and adatoms were used to tailor the electric properties of MoS 2 by engineering the band gap width 50,51 .…”

Graphene-like emerging 2D materials: recent progress, challenges and future outlook

“…The electrical and vibrational characteristics of the doped system were investigated using an ab initio investigation of the atom adsorption and absorption of B, N, Al, and P atoms on silicene. 88…”

Transition-metal adatoms on 2D-GaAs: a route to chiral magnetic 2D materials by design

“…Recent theoretical [22,31] and experimental [32] works have reported that the adsorption or doping of Os and Co on/in 2D monolayer systems can induce a large magnetic anisotropy (MA). Sivek et al showed by an ab- initio study that transition-metal atoms (Os and Co) adsorbed on MoS 2 and fluorographene monolayers can cause a huge magnetocrystalline anisotropy to arise [31]. Furthermore, Torun et al found a high MAE in Co on graphene and Os-doped MoTe 2 .…”