Electronic structures and magnetic properties in nonmetallic element substituted MoS2 monolayer

Hu, Anzi; Wang, Lingling; Xiao, Wen-Zhi; Xiao, Gang; Rong, Qing‐Yan

doi:10.1016/j.commatsci.2015.05.021

Cited by 59 publications

(20 citation statements)

References 39 publications

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“…Moreover, these systems indicated obvious advantages in strong long-range exchange coupling interaction and no clustering of magnetic ions. To obtain 2D d 0 ferromagnetic semiconductors, most studies have focused on inducing local magnetic moment by introducing nonmagnetic impurity atoms151617, vacancies1819, as well as manipulating nanoribbon edges202122. In the band-picture model, the spontaneous magnetization in these d 0 semiconductors occurs when the relative gain in exchange interaction is larger than the loss in kinetic energy, i.e., when it satisfies the “Stoner Criterion”: D ( E F ) J > 1, where D ( E F ) is the density of states (DOS) at the Fermi level ( E F ), and J denotes the strength of the exchange interaction23.…”

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confidence: 99%

Strain tunable magnetism in SnX2 (X = S, Se) monolayers by hole doping

Xiang

Xia

et al. 2016

Sci Rep

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By first-principles calculations, the magnetism of hole doped tin dichalcogenides SnX2 (X = S, Se) monolayers is systematically studied. It is found that a phase transition from nonmagnetic to ferromagnetic ground state appears once above the critical hole density (~1014 cm−2). The spin magnetic moment can maintain a magnitude of 1.0 μB/hole with excellent stability of ferromagnetic state. Furthermore, we demonstrate that strain is very useful to modulate the DOS near the valence band, resulting in the reduction of the critical hole density to ~1013 cm−2 when the strain reaches 4% (6%) in SnS2 (SnSe2), which can be realized in common field effect transistors. Moreover, the phonon dispersion calculations for the strained SnX2 monolayers indicate that they can keep the dynamical stability under the hole doping. Therefore, the strain tunable magnetic transition in hole doped tin dichalcogenides indicates their potential promising applications in spintronic devices.

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confidence: 99%

Strain tunable magnetism in SnX2 (X = S, Se) monolayers by hole doping

Xiang

Xia

et al. 2016

Sci Rep

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“…Furthermore, adatom adsorption and doping on ML MX 2 is especially achievable by virtue of their 2D surface nature. Both the naturally occurring and chemically or physically introduced point defects in MX 2 will extensively modulate the physical properties such as charge transport, magnetism, optical absorption, and absorbability [17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33], thus control the applicability of the material. The crucial role of point defects has triggered many studies to investigate their behavior in ML MX 2 .…”

Section: Introductionmentioning

confidence: 99%

Strong spin-orbit splitting and magnetism of point defect states in monolayer WS2

Fang

Huis

2016

Phys. Rev. B

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The spin-orbit coupling (SOC) effect has been known to be profound in monolayer pristine transition metal dichalcogenides (TMDs). Here we show that point defects, which are omnipresent in the TMD membranes, exhibit even stronger SOC effects and change the physics of the host materials drastically. In this article we chose the representative monolayer WS 2 slabs from the TMD family together with seven typical types of point defects including monovacancies, interstitials, and antisites. We calculated the formation energies of these defects, and studied the effect of spin-orbit coupling (SOC) on the corresponding defect states. We found that the S monovacancy (V S ) and S interstitial (adatom) have the lowest formation energies. In the case of V S and both of the W S and W S2 antisites, the defect states exhibit strong splitting up to 296 meV when SOC is considered. Depending on the relative position of the defect state with respect to the conduction band minimum (CBM), the hybrid functional HSE will either increase the splitting by up to 60 meV (far from CBM), or decrease the splitting by up to 57 meV (close to CBM). Furthermore, we found that both the W S and W S2 antisites possess a magnetic moment of 2 μ B localized at the antisite W atom and the neighboring W atoms. The dependence of SOC on the orientation of the magnetic moment for the W S and W S2 antisites is discussed. All these findings provide insights in the defect behavior under SOC and point to possibilities for spintronics applications for TMDs.

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“…Pristine MoS 2 monolayer is a nonmagnetic semiconductor with a direct band gap of 1.8 eV [9]. As compared to the experimental value of 1.8 eV, we obtained the direct gap is of 1.74 eV and 2.23 eV at the PBE and HSE levels, respectively [31]. Therefore, the calculation based on the PBE functional yields more accurate band gap.…”

Section: Resultsmentioning

confidence: 92%