Abstract
Using first principles calculations based on density functional theory, we study the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2. Although 2D PtS2 is intrinsically non-magnetic, a stable ferromagnetic phase is found for a wide range of hole densities, owing to the so-called Stoner instabilities. Besides spontaneous magnetization, half-metallicity is additionally observed. The majority and minority spin states exhibit insulating and metallic nature, respectively, allowing a fully polarized spin transport in 2D PtS2. Lastly, hole doping resulting from substitutional doping is investigated. For As-doped PtS2 shallow spin-polarized states close to the valence band edge are observed, and among all studied group-V dopants, As replacing S, is the most promising one to induce p-type conductivity and a subsequent ferromagnetic order in PtS2.
Highlights
Over the past decades, the technological advances yielded to smaller transistors and subsequently to devices integrating an increasing number of them
A high mobility of 1107 cm[2] VÀ1 sÀ1 is theoretically predicted for 2D PtS2, which is larger compared to other well-studied transition metal dichalcogenide (TMD) like MoS2.12 In addition, theoretical investigations reveal a transition from a non-magnetic to a ferromagnetic phase upon hydrogenation, and the magnetic moments mainly arise from the Pt 5d orbitals.[13]
The valence band (VB) maximum lies along the G–K direction, whereas the conduction band (CB) minimum is located between the G
Summary
The technological advances yielded to smaller transistors and subsequently to devices integrating an increasing number of them. Transistors with very short channel lengths experience source to drain tunneling currents, i.e., high off-state currents which increase the static power consumption and cause heat dissipation. To overcome such limitations, new materials that can sustain aggressive scaling and/or new technologies should be introduced. Its thermodynamically stable structure consists of one hexagonal metal plane sandwiched between two hexagonal chalcogen planes with an octahedral coordination, forming the so-called 1T phase.[10,11] Interestingly, a high mobility of 1107 cm[2] VÀ1 sÀ1 is theoretically predicted for 2D PtS2, which is larger compared to other well-studied TMDs like MoS2.12 In addition, theoretical investigations reveal a transition from a non-magnetic to a ferromagnetic phase upon hydrogenation, and the magnetic moments mainly arise from the Pt 5d orbitals.[13].
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