The idea of stacking multiple monolayers of different two-dimensional materials has become a global pursuit. In this work a silicene armchair nanoribbon of width W and van der Waals-bonded to different transition-meta...The idea of stacking multiple monolayers of different two-dimensional materials has become a global pursuit. In this work a silicene armchair nanoribbon of width W and van der Waals-bonded to different transition-metal dichalcogenide (TMD) bilayer substrates MoX2 and WX2, where X = S, Se, Te is considered. The orbital resolved electronic structure and ballistic transport properties of these systems are simulated by employing van der Waals-corrected density functional theory and nonequilibrium Green's functions. We find that the lattice mismatch with the underlying substrate determines the electronic structure, correlated with the silicene buckling distortion and ultimately with the contact resistance of the two-terminal system. The smallest lattice mismatch, obtained with the MoTe2 substrate, results in the silicene ribbon properties coming close to those of a freestanding one. With the TMD bilayer acting as a dielectric layer, the electronic structure is tunable from a direct to an indirect semiconducting layer, and subsequently to a metallic electronic dispersion layer, with a moderate applied perpendicular electric field.展开更多
Silicene, the silicon counterpart of graphene, has been successfully grown on metallic substrates such as Ag(111), ZrB2(0001), and Ir(111) surfaces. However, characterization of its electronic structure is hampe...Silicene, the silicon counterpart of graphene, has been successfully grown on metallic substrates such as Ag(111), ZrB2(0001), and Ir(111) surfaces. However, characterization of its electronic structure is hampered by the metallic substrate. In addition, potential applications of silicene in nanoelectronic devices will require its growth on or integration with semiconducting and insulating substrates. We herein present a review of recent theoretical works regarding the interaction of silicene with non-metallic templates, distinguishing between the weak van-der-Waals-like interactions of silicene with, for example, layered metal (di)chalcogenides, and the stronger covalent bonding between silicene and, for example, ZnS surfaces. We then present a methodology to effectively compare the stability of diverse silicene structures using thermodynamics and molecular dynamics density functional theory calculations. Recent experimental results on the growth of silicene on MoS2 are also reported and compared to the theoretical predictions.展开更多
文摘The idea of stacking multiple monolayers of different two-dimensional materials has become a global pursuit. In this work a silicene armchair nanoribbon of width W and van der Waals-bonded to different transition-metal dichalcogenide (TMD) bilayer substrates MoX2 and WX2, where X = S, Se, Te is considered. The orbital resolved electronic structure and ballistic transport properties of these systems are simulated by employing van der Waals-corrected density functional theory and nonequilibrium Green's functions. We find that the lattice mismatch with the underlying substrate determines the electronic structure, correlated with the silicene buckling distortion and ultimately with the contact resistance of the two-terminal system. The smallest lattice mismatch, obtained with the MoTe2 substrate, results in the silicene ribbon properties coming close to those of a freestanding one. With the TMD bilayer acting as a dielectric layer, the electronic structure is tunable from a direct to an indirect semiconducting layer, and subsequently to a metallic electronic dispersion layer, with a moderate applied perpendicular electric field.
文摘Silicene, the silicon counterpart of graphene, has been successfully grown on metallic substrates such as Ag(111), ZrB2(0001), and Ir(111) surfaces. However, characterization of its electronic structure is hampered by the metallic substrate. In addition, potential applications of silicene in nanoelectronic devices will require its growth on or integration with semiconducting and insulating substrates. We herein present a review of recent theoretical works regarding the interaction of silicene with non-metallic templates, distinguishing between the weak van-der-Waals-like interactions of silicene with, for example, layered metal (di)chalcogenides, and the stronger covalent bonding between silicene and, for example, ZnS surfaces. We then present a methodology to effectively compare the stability of diverse silicene structures using thermodynamics and molecular dynamics density functional theory calculations. Recent experimental results on the growth of silicene on MoS2 are also reported and compared to the theoretical predictions.