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WIREs Comput Mol Sci
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Group IVB transition metal trichalcogenides: a new class of 2D layered materials beyond graphene

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The discovery of graphene, a single atomic layer of carbon in a hexagonal lattice, has invigorated enormous research interests in two‐dimensional (2D) layered materials and their one‐dimensional (1D) derivatives not only owing to their extraordinary physical and chemical properties but also their high potential for applications in electronic and photonic devices. A weakness of the graphene however is its lack of a bandgap—a prerequisite for building field‐effect transistors (FETs). A stream of new 2D layered materials have been developed over the past 5 years, including, among many others, silicene, phosphorene, and transition metal dichalcogenides. Monolayers of many of these 2D materials exhibit a bandgap, either direct or indirect. In 2015, a new class of 2D layered materials, namely, group‐IVB transition metal trichalcogenides (TMTCs), has been uncovered. A prototypical representative of this new class of 2D materials is TiS3 whose monolayer is predicted to possess a direct band gap of about 1 eV [close to that (1.17 eV) of bulk silicon], and relatively high carrier mobility. Isolation of the few‐layer TiS3 sheets and TiS3 nanoribbons via mechanical exfoliation has been realized in the laboratory in 2015. The modest 1‐eV band gap, relatively high carrier mobility, as well as high chemical stability in open air render TiS3 monolayer a promising 2D material for nanoelectronic and nanophotonic applications. In this study, we give an overview of the emerging area of 2D and 1D TMTC materials and suggest future research directions related to these novel materials. WIREs Comput Mol Sci 2016, 6:211–222. doi: 10.1002/wcms.1243 This article is categorized under: Structure and Mechanism > Computational Materials Science
Representative crystal structures of (a) TiS3‐type and (b) ZrSe3‐type transition metal trichalcogenides.
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(a) Scheme of a TiS3‐based device on a SiO2/Si substrate. (b) SEM image of a typical TiS3 FET. (c) Conductivity–gate voltage dependencies of four TiS3 FETs. (d, e) Comparison of the conductivity–gate voltage dependencies of TiS3 FET device shown in (b) before and after ALD of Al2O3. (Reprinted with permission from Ref . Copyright 2015 The Royal Society of Chemistry)
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Computed band gaps of (a) ZrS3, (b) ZrSe3, (c) ZrTe3, (d) TiS3, (e) HfS3, (f) HfSe3, and (g) HfTe3 monolayers versus the biaxial or uniaxial tensile strain in a range of 0–8%. Red lines refer to uniaxial strain along the a direction, black lines refer to uniaxial strain along the b direction, and blue lines refer to the biaxial strain. Γ–Γ denotes the direct band gap, whereas Γ–A, Γ–B, and Γ–I denote the indirect band gap. (Reprinted with permission from Ref . Copyright 2015 The Royal Society of Chemistry)
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(a) HSE06 and PBE band gaps of TiS3 nanoribbons versus ribbon widths, (b) computed band gap of TiS3 nanoribbons versus tensile strain, (c) computed band structure of TiS3 nanoribbon with width of 8 at tensile strains of 0, 4, and 8%, respectively, (d) the CBM and VBM charge density of 8% strained TiS3 nanoribbon with width of 4. (Reprinted with permission from Ref . Copyright 2015 American Physical Society)
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(a) Computed electronic band structure and density of states of the TiS3 monolayer at the HSE06 level and (b) computed band structure of bulk TiS3 at the HSE06 level. (Reprinted with permission from Ref . Copyright 2015 Wiley)
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(a–d) Optical images of TiS3 sheets and nanoribbons exfoliated from TiS3 films synthesized at 400 and 500°C with different thickness: (a) 13 nm nanoribbon, (b) 22 nm nanoribbon, (c) 4 nm nanosheet, and (d) 17 nm nanosheet. (e) TEM image of an individual ZrS3 ultrathin sheet, (f) HRTEM image of the basal surface of the ZrS3 ultrathin sheets and the corresponding FFT pattern. Panels (a–d): Reprinted with permission from Ref . Copyright 2015 Wiley; Panels (e–f): Reprinted with permission from Ref . Copyright 2014 Royal Society of Chemistry.
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