The influence of exact exchange corrections in van der Waals layered narrow bandgap black phosphorus

Prytz, Øystein; Flage−Larsen, Espen

doi:10.1088/0953-8984/22/1/015502

Cited by 41 publications

(29 citation statements)

References 52 publications

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“…1. We considered fivelayer slabs of black phosphorus (black P), blue phosphorus (blue P), δ phosphorus (δ-P) and γ phosphorus (γ-P) [24,25,[52][53][54] with no relative in-plane displacements nor rotational faults. The fundamental band gap, and the optimum inter-layer separation l defined in Fig.…”

Section: Resultsmentioning

confidence: 99%

Simulated scanning tunneling microscopy images of few-layer phosphorus capped by graphene and hexagonal boron nitride monolayers

et al. 2015

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Elemental phosphorous is believed to have several stable allotropes that are energetically nearly degenerate, but chemically reactive. These structures may be capped by monolayers of hexagonal boron nitride (h-BN) or graphene to prevent chemical degradation under ambient conditions. We perform ab initio density functional calculations to simulate scanning tunneling microscopy (STM) images of different layered allotropes of phosphorus and study the effect of the capping layers on these images. At scanning energies within its intrinsic conduction gap, protective monolayers of insulating h-BN allow to distinguish between the different structural phases of phosphorus underneath due to the electronic hybridization with orbitals from the upmost phosphorus atoms: h-BN capping monolayers thus provide a promising route to tell few-layer phosphorus allotropes from one another with local probes.

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Section: Resultsmentioning

confidence: 99%

Simulated scanning tunneling microscopy images of few-layer phosphorus capped by graphene and hexagonal boron nitride monolayers

et al. 2015

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“…A failure of the LDA can be observed when examining the electronic structure. In the context of the prediction of an enourmosly dense packing of the phosphorus layers, it incorrectly describes orthorhombic black phosphorus as semimetallic (a closed band gap using the LDA functional is also reported in [50]). While the GGA-calculated band gap of 0.70 eV is too large, the GGA-D2-calculated band gap of 0.25 eV is very close to experimental values of about 0.30-0.35 eV [67,68] for black phosphorus.…”

Section: Resultsmentioning

confidence: 99%

“…Furthermore, the functionals were evaluated for black phosphorus in terms of electronic structure calculations [50,51]. Dispersion-corrected atom-centered potentials (DCACPs), which are well-suited for the combination with the GGA/PBE, were also reported to improve the calculations for black and white phosphorus [52].…”

Section: Methodsmentioning

confidence: 99%

Van der Waals interactions in selected allotropes of phosphorus

Bachhuber

Appen

Dronskowski

et al. 2014

Zeitschrift Für Kristallographie - Crystalline Materials

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Selected allotropes of phosphorus are investigated by different levels of density functional theory (DFT) calculations to evaluate the relative stability orders with a special focus on the role of van der Waals interactions. Phosphorus is an excellent reference system with a large number of allotropes. Starting from low-dimensional molecular (0D, white P) and polymer structures (1D, P nanorods) to layered (2D, black P) and tubular structures (2D and 3D, crystalline forms of red P), covalent structure motifs are interconnected by van der Waals interactions. They are a key factor for the correct energetic description of all P allotropes. A comparative study is carried out within the local density approximation (LDA) and the generalized gradient approximation (GGA), with and without implementation of a dispersion correction by Grimme (GGA-D2). Our intention is to achieve a reasonable agreement of our calculations with experimental data, the plausibility of energy values, and the treatment of long-range interactions. The effect of van der Waals interactions is exemplified for the interlayer distances of black phosphorous and its electronic structure.

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“…BP has a direct bandgap for all number of layers, predicted from 0.3 eV for bulk to 2 eV for monolayer [25][26][27][28] . This characteristic leads to remarkable applications for BP-based optoelectronic devices 24,29 .…”

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confidence: 99%

Surface transfer doping induced effective modulation on ambipolar characteristics of few-layer black phosphorus

et al. 2015

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Black phosphorus, a fast emerging two-dimensional material, has been configured as field effect transistors, showing a hole-transport-dominated ambipolar characteristic. Here we report an effective modulation on ambipolar characteristics of few-layer black phosphorus transistors through in situ surface functionalization with caesium carbonate (Cs 2 CO 3 ) and molybdenum trioxide (MoO 3 ), respectively. Cs 2 CO 3 is found to strongly electron dope black phosphorus. The electron mobility of black phosphorus is significantly enhanced to B27 cm 2 V À 1 s À 1 after 10 nm Cs 2 CO 3 modification, indicating a greatly improved electrontransport behaviour. In contrast, MoO 3 decoration demonstrates a giant hole-doping effect. In situ photoelectron spectroscopy characterization reveals significant surface charge transfer occurring at the dopants/black phosphorus interfaces. Moreover, the surface-doped black phosphorus devices exhibit a largely enhanced photodetection behaviour. Our findings coupled with the tunable nature of the surface transfer doping scheme ensure black phosphorus as a promising candidate for further complementary logic electronics.

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The influence of exact exchange corrections in van der Waals layered narrow bandgap black phosphorus

Cited by 41 publications

References 52 publications

Simulated scanning tunneling microscopy images of few-layer phosphorus capped by graphene and hexagonal boron nitride monolayers

Simulated scanning tunneling microscopy images of few-layer phosphorus capped by graphene and hexagonal boron nitride monolayers

Van der Waals interactions in selected allotropes of phosphorus

Surface transfer doping induced effective modulation on ambipolar characteristics of few-layer black phosphorus

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