Native point defects in few-layer phosphorene

Wang, Vei; Kawazoe, Yoshiyuki; Geng, W. T.

doi:10.1103/physrevb.91.045433

Cited by 121 publications

(127 citation statements)

References 69 publications

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“…Such calculations have been recently performed in Ref. [34], where the evaluation of W 0 was based on hybrid functionals and resulted in significantly higher band gap values for bulk BP (0.58 eV) compared to the experimental ones. Therefore, the hybrid functionals do not seem to be an optimal starting point for GW calculations of BP.…”

Section: A Overview Of Previous Studiesmentioning

confidence: 99%

“…The chosen set of parameters ensures that the quasiparticle gaps are accurate to within a few hundredths of eV. Although some variations in structural parameters have been reported between monolayer and bulk BP [30,34], we intentionally do not consider such effects in our work due to the following reasons: (i) to minimize the complexity of the TB model for multilayer BP associated with atomic degrees of freedom, and (ii) to avoid ambiguity in the determination of structural pa- rameters for a few-layer BP at the DFT level arising from the variety of different exchange-correlation functionals.…”

Section: B Calculation Detailsmentioning

confidence: 99%

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Toward a realistic description of multilayer black phosphorus: FromGWapproximation to large-scale tight-binding simulations

Руденко¹,

Yuan²,

Katsnelson³

2015

Phys. Rev. B

204

147

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We provide a tight-binding model parametrization for black phosphorus (BP) with an arbitrary number of layers. The model is derived from partially self-consistent GW0 approach, where the screened Coulomb interaction W0 is calculated within the random phase approximation on the basis of density functional theory. We thoroughly validate the model by performing a series of benchmark calculations, and determine the limits of its applicability. The application of the model to the calculations of electronic and optical properties of multilayer BP demonstrates good quantitative agreement with ab initio results in a wide energy range. We also show that the proposed model can be easily extended for the case of external fields, yielding the results consistent with those obtained from first principles. The model is expected to be suitable for a variety of realistic problems related to the electronic properties of multilayer BP including different kinds of disorder, external fields, and many-body effects.

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Section: A Overview Of Previous Studiesmentioning

confidence: 99%

Section: B Calculation Detailsmentioning

confidence: 99%

Toward a realistic description of multilayer black phosphorus: FromGWapproximation to large-scale tight-binding simulations

Руденко¹,

Yuan²,

Katsnelson³

2015

Phys. Rev. B

204

147

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show abstract

“…Here, the variability of the chemical potential (elemental rich and poor conditions) defines the upper and lower bounds of E f . The much lower value of E f in phosphorene is associated with the intrinsically softer P-P bonds [27][28][29] compared with the much stronger C-C and B-N bonds and also the curvature effect related to the structural buckling.…”

Section: Resultsmentioning

confidence: 99%

“…[20][21][22][23] Topological defects in phosphorene tend to possess intriguing electronic properties and suitable for hosting foreign atoms. [24][25][26][27][28] Vacancies show a negative U behavior 29 absent in other well-studied semiconducting 2D materials. Normally, in 2D materials, their atomically-thin thickness is expected to facilitate the observation of these defects, reflected by the routine detections of vacancies in graphene [30][31][32][33] and MoS 2 .…”

Section: Introductionmentioning

confidence: 99%

Highly Itinerant Atomic Vacancies in Phosphorene

et al. 2016

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Using detailed first-principles calculations, we investigate the hopping rate of vacancies in phosphorene, an emerging elemental 2D material besides graphene. Our work predicts that a direct observation of these mono-vacancies (MVs), showing a highly mobile and anisotropic motion, is possible only at low temperatures around 70 K or below where the thermal activity is greatly suppressed. At room temperature, the motion of a MV is sixteen orders faster than that in graphene, because of the low diffusion barrier of 0.3 eV. Built-in strain associated with the vacancies extends far along the zigzag direction while attenuating rapidly along the armchair direction. We reveal new features of the motion of di-vacancies (DVs) in phosphorene via multiple dissociation-recombination processes of vacancies owing to a small energy cost of ~ 1.05 eV for the splitting of a DV into two MVs. Furthermore, we find that uniaxial tensile strain along the zigzag direction can promote the motion of MVs, while the tensile strain along the armchair direction has the opposite effect. These itinerant features of vacancies, rooted in the unique puckering structure facilitating bond reorganization, enable phosphorene to be a bright new opportunity to broaden the knowledge of the evolution of vacancies, and a proper control of the exceedingly active and anisotropic movement of the vacancies should be critical for applications based on phosphorene.

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“…15,84 From these comparisons, it is clear that only the VB-1  CB transition provides the right energy. Fourth, the absorption coefficient of the high-energy optical transition is considerably larger (about ten times larger) than that of the low-energy optical transition.…”

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confidence: 99%

Phosphorene: Synthesis, Scale-Up, and Quantitative Optical Spectroscopy

et al. 2015

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Phosphorene, a two-dimensional (2D) monolayer of black phosphorus, has attracted considerable theoretical interest, although the experimental realization of monolayer, bilayer, and few-layer flakes has been a significant challenge. Here we systematically survey conditions for liquid exfoliation to achieve the first large-scale production of monolayer, bilayer, and few-layer phosphorus, with exfoliation demonstrated at the 10-gram scale. We describe a rapid approach for quantifying the thickness of 2D phosphorus and show that monolayer and few-layer flakes produced by our approach are crystalline and unoxidized, while air exposure leads to rapid oxidation and the production of acid. With large quantities of 2D phosphorus now available, we perform the first quantitative measurements of the material's absorption edgewhich is nearly identical to the material's band gap under our experimental conditions-as a function of flake thickness. Our interpretation of the absorbance spectrum relies on an analytical method introduced in this work, allowing the accurate determination of the absorption edge in polydisperse samples of quantum-confined semiconductors. Using this method, we found that the band gap of black phosphorus increased from 0.33 ± 0.02 eV in bulk to 1.88 ± 0.24 eV in bilayers, a range that is larger than any other 2D material. In addition, we quantified a higherenergy optical transition (VB-1 to CB), which changes from 2.0 eV in bulk to 3.23 eV in bilayers. This work describes several methods for producing and analyzing 2D phosphorus while also yielding a class of 2D materials with unprecedented optoelectronic properties.

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Native point defects in few-layer phosphorene

Cited by 121 publications

References 69 publications

Toward a realistic description of multilayer black phosphorus: FromGWapproximation to large-scale tight-binding simulations

Toward a realistic description of multilayer black phosphorus: FromGWapproximation to large-scale tight-binding simulations

Highly Itinerant Atomic Vacancies in Phosphorene

Phosphorene: Synthesis, Scale-Up, and Quantitative Optical Spectroscopy

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