2014
DOI: 10.1088/2053-1583/1/1/011010
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Engineering the electronic properties of silicene by tuning the composition of MoX 2 and GaX (X = S,Se,Te) chalchogenide templates

Abstract: By using first-principles simulations, we investigate the interaction of a 2D silicon layer with two classes of chalcogenide-layered compounds, namely MoX2 and GaX (X = S, Se, Te). A rather weak (van der Waals) interaction between the silicene layers and the chalcogenide layers is predicted. We found that the buckling of the silicene layer is correlated to the lattice mismatch between the silicene layer and the MoX2 or GaX template. The electronic properties of silicene on these different templates largely dep… Show more

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Cited by 58 publications
(68 citation statements)
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“…TMDs can be also regarded as 2D building blocks to design multistacked van der Waals (vdW) heterostructures . From this viewpoint, the inherent vdW character of the interlayer coupling makes them attractive as ad hoc substrate for the epitaxy of artificially engineered 2D layers as recently outlined for the synthesis of graphene‐like silicon on nonmetallic substrates . Despite the lattice mismatch between the MoS 2 surface and the free‐standing silicene, we recently reported on the 2D epitaxy of highly buckled Si nanosheets on MoS 2 substrates with local hexagonal arrangement .…”
Section: Introductionmentioning
confidence: 99%
“…TMDs can be also regarded as 2D building blocks to design multistacked van der Waals (vdW) heterostructures . From this viewpoint, the inherent vdW character of the interlayer coupling makes them attractive as ad hoc substrate for the epitaxy of artificially engineered 2D layers as recently outlined for the synthesis of graphene‐like silicon on nonmetallic substrates . Despite the lattice mismatch between the MoS 2 surface and the free‐standing silicene, we recently reported on the 2D epitaxy of highly buckled Si nanosheets on MoS 2 substrates with local hexagonal arrangement .…”
Section: Introductionmentioning
confidence: 99%
“…Some of the MX like GaS and GaSe are predicted to have weak interaction with silicene in theory. 34,35 Although MX seem promising as the suitable substrates for germanene, the interaction between them and germanene is yet to be investigated.…”
Section: Introductionmentioning
confidence: 99%
“…But the lattice mismatches (3.0–7.4%) between silicene ( a Si = 3.866 Å) and GaS/GaSe/GaTe ( a = 3.580 ∼ 4.100 Å) are smaller than that (17.7%) between silicene and MoS 2 ( a = 3.180 Å). The Dirac cone of silicene is kept on GaS/GaSe/GaTe substrate based on our and other DFT calculations . Therefore, GaS/GaSe/GaTe appears to be a proper substrate to grow silicene.…”
Section: Resultsmentioning
confidence: 86%
“…It appears that a proper substrate to grow silicene without destroying its Dirac cone should have a weak interaction and matched lattice constant. The interactions between silicene and group III monochalcogenide (G3MC) GaS/GaSe/GaTe are weak van de Waals force (e.g., E b = 0.126 eV per Si) and comparable with that ( E b = 0.2 eV per Si) between silicene and MoS 2 . But the lattice mismatches (3.0–7.4%) between silicene ( a Si = 3.866 Å) and GaS/GaSe/GaTe ( a = 3.580 ∼ 4.100 Å) are smaller than that (17.7%) between silicene and MoS 2 ( a = 3.180 Å).…”
Section: Resultsmentioning
confidence: 99%