Tunable Schottky contacts in hybrid graphene–phosphorene nanocomposites

Hu, Wei; Wang, Tian; Yang, Jinlong

doi:10.1039/c5tc00759c

Cited by 119 publications

(78 citation statements)

References 91 publications

(155 reference statements)

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“…Phosphorene, a new two dimensional (2D) elemental monolayer, [38][39][40][41][42] has received considerable amount of interest recently after it has been experimentally isolated through mechanical exfoliation from bulk black phosphorus. Phosphorene exhibits some remarkable electronic properties superior to graphene, a well known elemental sp 2 -hybridized carbon monolayer.…”

Section: Computational Resultsmentioning

confidence: 99%

DGDFT: A massively parallel method for large scale density functional theory calculations

Lin

Yang

2015

The Journal of Chemical Physics

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100

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We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field (SCF) iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. It minimizes the number of degrees of freedom required to represent the solution to the Kohn-Sham problem for a desired level of accuracy. In particular, DGDFT can reach the planewave accuracy with far fewer numbers of degrees of freedom. By using the pole expansion and selected inversion (PEXSI) technique to compute electron density, energy and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of two-dimensional (2D) phosphorene systems with 3,500-14,000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail.

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Section: Computational Resultsmentioning

confidence: 99%

DGDFT: A massively parallel method for large scale density functional theory calculations

Lin

Yang

2015

The Journal of Chemical Physics

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100

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“…46,47 In experiments, phosphorene-MoS 2 , phosphorene-TiO 2 , phosphorene-BN and phosphorene-graphene hetero-bilayer structures have already been synthesized. [53][54][55][56] Motivated by this progress, it is natural to explore hetero-systems composed of arsenene/antimonene and graphene/silicene sheets. 51,52 For the phosphorene-graphene hetero-sheet, it possesses an intrinsic Schottky contact at the P-C interface, and the Schottky barrier can be modulated by strains and electric fields.…”

Section: Introductionmentioning

confidence: 99%

The electronic structures of group-V–group-IV hetero-bilayer structures: a first-principles study

Wang

Ding

2015

Phys. Chem. Chem. Phys.

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Recent findings of group-V nanosheets provide new building units for van der Waals hetero-nanostructures. Based on first-principles calculation, we investigate the structural and electronic properties of bilayer hetero-sheets composed of group-V (arsenene/antimonene) and group-IV (graphene/silicene) layers. These hetero-sheets exhibit typical van der Waals features with small binding energies and soft interlayer elastic constants. In the hetero-sheets, the Dirac characteristics of the group-IV layer and the semiconducting feature of the group-V one are well preserved, which causes a Schottky contact at the metal-semiconductor interface. The Schottky barriers are always p-type in the Si-based hetero-sheets, whereas in the C-based ones, the interfacial feature is sensitive to the interlayer distance. A tensile strain would induce a p-type-to-n-type Schottky barrier transition for the As-C hetero-sheet, while a compressive strain can cause a Schottky-to-ohmic contact transition in the Sb-C one. Moreover, due to the inhomogeneous charge redistribution, a sizeable band gap is opened at the Dirac point of the Sb-Si hetero-sheet, which could be linearly modulated by perpendicular strains around the equilibrium site. The versatile electronic structures and tunable interfacial properties enable the group-V-group-IV hetero-bilayer structures to have many potential applications in nano-devices and nano-electronics.

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“…We first check some common properties in our recently studied 2D van der Waals heterojunctions, including the Graphene/Silicene (G/S) [59], Graphene/Phosphorene (G/P) [62], Graphene/g-ZnO Firstly, we find that weak van der Waals interactions domain at the interfaces of these 2D van der Waals heterojunctions. Table II shows our recently studied 2D van der Waals heterojunctions all have typical vdW equilibrium spacings with corresponding small binding energies, thus, they can be used as ideal substrates for each other with their intrinsic electronic structures undisturbed in 2D van der Waals heterojunctions.…”

Section: Van Der Waals Heterojunctionsmentioning

confidence: 99%

“…Up to now, significant experimental and theoretical efforts have been made to characterize and explore new structures, properties and applications of 2D van der Waals heterojunctions, especially graphene based heterojunctions, such as graphene/hexagonal boron nitride (G/h-BN) [54][55][56][57][58], graphene/silicene (G/S) [59][60][61], graphene/phosphorene (G/P) [62][63][64], graphene/graphitic carbon nitride (G/g-C 3 N 4 ) [65][66][67], graphene/graphitic zinc oxide (G/g-ZnO) [68][69][70], graphene/molybdenum disulphide (G/MoS 2 ) [71][72][73][74][75], graphene/molybdenum disulfide (G/MoSe 2 ) [76][77][78], silicene/hexagonal boron nitride (S/h-BN) [79][80][81], silicene/molybdenum disulphide (S/MoS 2 ) [82][83][84], and TMDCs based heterojunctions [85][86][87]. These van der Waals heterojunctions show much more new properties far beyond their single components.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of two-dimensional van der Waals heterojunctions

Yang

2016

Computational Materials Science

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Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has recently received considerable interest owing to their outstanding optoelectronic properties and wide applications. Looking beyond this field, combining the electronic structures of 2D materials in ultrathin van der Waals heterojunctions has also emerged to widely study theoretically and experimentally to explore some new properties and potential applications beyond their single components. Here, this article reviews our recent theoretical studies on the structural, electronic, electrical and optical properties of 2D van der Waals heterojunctions using density functional theory calculations, including the Graphene/Silicene, Graphene/Phosphorene, Graphene/g-ZnO, Graphene/MoS2 and g-C3N4/MoS2 heterojunctions. Our theoretical simulations, designs and calculations show that novel 2D van der Waals heterojunctions provide a promising future for electronic, electrochemical, photovoltaic, photoresponsive and memory devices in the experiments.

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Tunable Schottky contacts in hybrid graphene–phosphorene nanocomposites

Cited by 119 publications

References 91 publications

DGDFT: A massively parallel method for large scale density functional theory calculations

DGDFT: A massively parallel method for large scale density functional theory calculations

The electronic structures of group-V–group-IV hetero-bilayer structures: a first-principles study

First-principles study of two-dimensional van der Waals heterojunctions

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