Stacking in Bulk and Bilayer Hexagonal Boron Nitride

Constantinescu, Gabriel C.; Kuc, Agnieszka; Heine, Thomas

doi:10.1103/physrevlett.111.036104

Cited by 277 publications

(299 citation statements)

References 42 publications

(95 reference statements)

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“…Prior to the interface simulations, the structures of the individual hBN and BP layers were obtained by optimising the geometry of the primitive unit cells using the QuantumEspresso 44 plane-wave DFT code. The results match well to experimental lattice parameters (within ≈ 1% for hBN, 45,46 and < 3% for BP 47 ), as well as theory-derived ones (obtained through MP2 for hBN 48 and DFT for BP 49 ). The full reasoning behind all our methodological choices is explained in the Supporting Information.…”

supporting

confidence: 84%

Multipurpose Black-Phosphorus/hBN Heterostructures

2016

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Black phosphorus (BP) has recently emerged as a promising semiconducting twodimensional material. However, its viability is threatened by its instability in ambient conditions, and by the significant decrease of its band gap in multilayers. We show that one could solve all the aforementioned problems by interfacing BP with hexagonal boron nitride (hBN). To this end, we simulate large, rotated hBN/BP interfaces using linear-scaling density functional theory (DFT). We predict that hBN-encapsulation preserves the main electronic properties of the BP monolayer, while hBN spacers can be used to counteract the band gap reduction in stacked BP. Finally, we propose a model for a tunneling field effect transistor (TFET) based on hBN-spaced BP bilayers.Such BP TFETs would sustain both low-power and fast-switching operations, including negative differential resistance behaviour with peak-to-valley ratios of the same order of magnitude as those encountered in transition metal dichalcogenide TFETs.1 Keywords 2D heterostructures; tunneling transistor; linear-scaling DFT; electric fields Since its inception, the two-dimensional (2D) material community has switched focus several times between different materials, aiming to satisfy different technological requirements. For instance, the lack of a band gap in graphene caused an increased interest in semiconducting transition metal dichalcogenides (TMDCs). While their many qualities have enabled their remarkable success in semiconductor electronics, 1,2 spintronics, 3 and optoelectronics, 2,4 the associated flaws of TMDCs are also of concern. Most notably, they only exhibit a direct band gap when in monolayer form, 5 the carrier mobilities are far smaller than those encountered in graphene, and their large band gap implies that the infrared (IR) spectrum cannot be harnessed by TMDC optoelectronics.In this context, the spotlight has recently shifted to layered black phosphorus (BP), 6,7 a material which rectifies the most important shortcomings of TMDCs. The band gap of BP is direct even in stacked forms, and its value changes significantly with the number of layers: from 0.3 eV in bulk to 1.5-2.0 eV for the monolayer. 8,9 This range of values allows BP to

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confidence: 84%

Multipurpose Black-Phosphorus/hBN Heterostructures

2016

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“…The nomenclature for the stacking sequence used here is following Refs. [14,28]. Single-layer MoS 2 for both phases has the same structure with one layer of Mo atoms sandwiched between two layers of S atoms.…”

Section: Resultsmentioning

confidence: 99%

Identifying different stacking sequences in few-layer CVD-grownMoS2by low-energy atomic-resolution scanning transmission electron microscopy

et al. 2016

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ABSTRACT:Atomically thin MoS 2 grown by chemical vapor deposition (CVD) is a promising candidate for the next-generation electronics due to inherent CVD scalability and controllability. However, it is well-known that the stacking sequence in few-layer MoS 2 can significantly impact the electrical and optical properties. Herein we report different intrinsic stacking sequences in CVD grown few-layer MoS 2 obtained by atomic-resolution annular-dark-field imaging in an aberration-corrected scanning transmission electron microscope operated at 50 keV. Tri-layer MoS 2 displays a new stacking sequence distinct from the commonly observed 2H and 3R phases of MoS 2 . Density functional theory is used to examine the stability of different stacking sequences, and the findings are consistent with our experimental observations.

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“…43 The dependence of the interlayer binding energy on the layer stacking has been analyzed both for bulk 49,51,55 and bilayer h-BN 54,55,57 and the barriers to relative sliding of the layers have been calculated. 54,55,57 However, the results of these calculations on relative in-plane motion of h-BN layers are rather contradictory and obtained with the aim to study the balance between van der Waals and electrostatic forces without relation to measurable physical quantities.…”

Section: Introductionmentioning

confidence: 99%

“…State-of-the-art first-principles methods have been applied to calculate the interlayer distance, 39,[43][44][45][46][47][48][49][50][51][52][53][54][55] interlayer binding energy, 43,48,54 bulk modulus, [44][45][46][47][48]50,51,53 shear modulus, 53 shear mode frequency 46,52,53 and frequency of out-of-plane relative vibrations 39,45,46,52,53 for bulk h-BN. Much less theoretical data are available for bilayer h-BN, including the interlayer distance, 43,48,[54][55][56] interlayer binding energy, 43,48,54,56 bulk modulus and frequency of out-of-plane vibrations.…”

Section: Introductionmentioning

confidence: 99%

Interlayer interaction and related properties of bilayer hexagonal boron nitride: ab initio study

et al. 2016

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Principal characteristics of interlayer interaction and relative motion of hexagonal boron nitride (h-BN) layers are investigated by the first-principles method taking into account van der Waals interactions. Dependences of the interlayer interaction energy on relative translational displacement of h-BN layers (potential energy surfaces) are calculated for two relative orientations of the layers, namely, for the layers aligned in the same direction and in the opposite directions upon relative rotation of the layers by 180 degrees. It is shown that the potential energy surfaces of bilayer h-BN can be approximated by the first Fourier components determined by symmetry. As a result, a wide set of physical qualintities describing relative motion of h-BN layers aligned in the same direction including barriers to their relative sliding and rotation, shear mode frequency and shear modulus are determined by a single parameter corresponding to the roughness of the potential energy surface, similar to bilayer graphene. The properties of h-BN layers aligned in the opposite directions are described by two such parameters. The possibility of partial and full dislocations in stacking of the layers is predicted for h-BN layers aligned in the same and opposite directions, respectively. The extended two-chain Frenkel-Kontorova model is used to estimate the width and formation energy of these dislocations on the basis of the calculated potential energy surfaces.

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Stacking in Bulk and Bilayer Hexagonal Boron Nitride

Cited by 277 publications

References 42 publications

Multipurpose Black-Phosphorus/hBN Heterostructures

Multipurpose Black-Phosphorus/hBN Heterostructures

Identifying different stacking sequences in few-layer CVD-grownMoS2by low-energy atomic-resolution scanning transmission electron microscopy

Interlayer interaction and related properties of bilayer hexagonal boron nitride: ab initio study

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