Engineering polar discontinuities in honeycomb lattices

Gibertini, Marco; Pizzi, Giovanni; Marzari, Nicola

doi:10.1038/ncomms6157

Cited by 47 publications

(53 citation statements)

References 71 publications

(138 reference statements)

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“…b) Band structures of MgCl 2 (C 2 N) 6 and MgI 2 (C 2 N) 6 . [33] as 2D FE transistors utilizing polar discontinuity at the interface, [34][35][36] where the carriers can switch between holes and electrons upon FE switching. [33] as 2D FE transistors utilizing polar discontinuity at the interface, [34][35][36] where the carriers can switch between holes and electrons upon FE switching.…”

Section: Resultsmentioning

confidence: 99%

Facile and Versatile Functionalization of Two‐Dimensional Carbon Nitrides by Design: Magnetism/Multiferroicity, Valleytronics, and Photovoltaics

Zeng

2019

Adv Funct Materials

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Ab initio calculation evidence has shown that two-dimensional (2D) carbon nitrides may enable "facile functionalization" when a domain of carbon nitride is wetted by a solution of metal halides with mobile cations/anions. During the wetting process, each cavity can be functionalized by a unit of metal halide. Compared with prevailing functionalization or doping strategies through either high-temperature diffusion of source ions or ion implantation by using accelerators, such a room-temperature "wet-lab" functionalization approach is more facile and efficient. The wet-lab functionalization not only can facilitate isolation of the 2D monolayer, but also, with applying different metal halides, enable various new and desirable properties for broad applications, e.g., 2D magnetism and 2D ferroelectricity with high piezoelectric coefficient. The latter can be implemented in spin-independent valleytronics for non-volatile electrical manipulations. Notably, tunable bandgaps, ranging from 1.0 to 2.5 eV, can be realized by controlling the metal-halide functionalization density, while the separation of electrons/holes can be facilitated by the ferroelectric polarizations and heterostructure band alignments. Moreover, multifunctional domains like P/N doped or magnetic/ ferroelectric domains can be selectively constructed through such solutionprocessed functionalization with different halides, followed by seamless integration into a single sheet of carbon nitride, akin to the P/N channels in silicon wafers.

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Section: Resultsmentioning

confidence: 99%

Facile and Versatile Functionalization of Two‐Dimensional Carbon Nitrides by Design: Magnetism/Multiferroicity, Valleytronics, and Photovoltaics

Zeng

2019

Adv Funct Materials

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“…Still, the metallicity is preserved for these two reconstructed GBs. Such robust metallicity probably originates from the intrinsic polarization effects as suggested by Gibertini et al, which also lead to great reduction in bandgap near 60° GBs in h‐BN …”

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confidence: 92%

Metallic High-Angle Grain Boundaries in Monolayer Polycrystalline WS₂

Zou

Yakobson

2015

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2D transition-metal dichalcogenides (TMDCs) have attracted increasing attention recently, not only because their different phases show diverse properties, [ 1,2 ] but also because their various nanostructures could provide versatile building blocks for nanodevices [3][4][5][6][7] or electrochemical electrodes. [ 8,9 ] The successful implementation of fi eld effect transistors [ 10,11 ] and phototransistors [ 12,13 ] based on semiconducting single-layer 2H TMDCs has demonstrated their high potential in nextgeneration nanoelectronics and optoelectronics applications. To realize fully 2D-integrated circuit, it is highly desirable to build up electrode components compatible with channel materials, but with conducting properties. There are several possible schemes to achieve this goal adopting different TMDC nanostructures which show metallic behaviors. First, electron radiation or chemical exfoliation by lithium intercalation can transform 2H TMDCs into metallic 1T phase which interfaces with 2H phase seamlessly. [ 14,15 ] Second, a focused electron beam can be applied to fabricate 1D metallic MX (M = Mo or W, X = S or Se) nanowires, which connect 2D TMDCs at designated points [ 16 ] (note the wire size-affected stoichiometry similar to metal disilicides case [ 17 ] . Third, metallic edges [ 18,19 ] can also be obtained in a way similar to fabricating nanowires or by cutting 2D TMDC into nanoribbons. However, each of these methods has intrinsic diffi culties in practice: the 1T phase is only metastable, and steering a focused electron beam or nanocutting adds more complexity during processing, while also introduces various defects into material.Grain boundaries (GBs), ubiquitous in large-scale polycrystalline samples, [ 20,21 ] are commonly believed to worsen the electronic transport of channel material, as shown in previous studies on Si.[ 22 ] For graphene, however, recent work on extended defects along the zigzag direction has demonstrated these defects can also behave as 1D metallic wires, which could potentially act as building blocks for future allcarbon electronics.[ [ 24 ] it would facilitate the development of electronics through nanoscale control of charge transport distribution. Here, we show that indeed such 1D metallic nanostructures can regularly occur in TMDC, in particular as large-angle (60°) GBs, which are fully embedded in the semiconducting 2H matrix. These 60° GB can naturally form when islands grow misoriented in a particularly inverted way, [ 21,25 ] due to specifi cs of stacking to substrate as exemplifi ed by graphene.[ 26 ] A dense network of them can even become thermodynamically favorable in experiment under chalcogenide-defi cient conditions.[ 27 ] Through systematic analysis, we reveal various possible GB structures, arising from unique metal-ligand bonding and the heteroelemental composition of TMDCs. All thermodynamically favorable GBs display metallic behaviors, which are robust against Peierls distortion. While possible structural irregularity can have detrimental infl uence on the ...

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“…These electric fields can be attributed to polar discontinuities, a difference between the polarizations inside GaN and inside SiC. at the interfaces 21,36,37 . In the following we first briefly review the modern theory of polarization, [38][39][40] which applies directly to the case of Geo 2, and then we analyze the different behavior in Geo 1, Geo 3, and Geo 4.…”

Section: B Electronic Propertiesmentioning

confidence: 99%

Two-dimensional lateral GaN/SiC heterostructures: First-principles studies of electronic and magnetic properties

Chen

Wang

et al. 2017

Phys. Rev. B

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We study the electronic and magnetic structures of quasi-one-dimensional interfaces along the zigzag direction in two dimensional GaN/SiC heterostructures using first-principles calculations. Four representative heterostructures with six inequivalent interfaces are discussed in detail. Our results indicate that a bulk electric field will develop only when both interfaces feature no gap states and the total net charge at interfaces are of opposite sign. All the geometries studied exhibit an intriguing quasi-one-dimensional conductor character, of which three show finite nonzero magnetic moment. Furthermore, the magnetic moment in one of the systems can be tuned by applying an electric field along the normal direction of monolayer indicating a strong magneto electric-coupling. Our analysis shows that the magnetization at the interfaces is closely related to the density of states at the Fermi level due to the Stoner instability, and the ribbon-width-dependent magnetization for different geometries implies the existence of an in-bulk electric field.

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Engineering polar discontinuities in honeycomb lattices

Cited by 47 publications

References 71 publications

Facile and Versatile Functionalization of Two‐Dimensional Carbon Nitrides by Design: Magnetism/Multiferroicity, Valleytronics, and Photovoltaics

Facile and Versatile Functionalization of Two‐Dimensional Carbon Nitrides by Design: Magnetism/Multiferroicity, Valleytronics, and Photovoltaics

Metallic High-Angle Grain Boundaries in Monolayer Polycrystalline WS₂

Two-dimensional lateral GaN/SiC heterostructures: First-principles studies of electronic and magnetic properties

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Engineering polar discontinuities in honeycomb lattices

Cited by 47 publications

References 71 publications

Facile and Versatile Functionalization of Two‐Dimensional Carbon Nitrides by Design: Magnetism/Multiferroicity, Valleytronics, and Photovoltaics

Facile and Versatile Functionalization of Two‐Dimensional Carbon Nitrides by Design: Magnetism/Multiferroicity, Valleytronics, and Photovoltaics

Metallic High-Angle Grain Boundaries in Monolayer Polycrystalline WS2

Two-dimensional lateral GaN/SiC heterostructures: First-principles studies of electronic and magnetic properties

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Metallic High-Angle Grain Boundaries in Monolayer Polycrystalline WS₂