Carbon phosphide monolayers with superior carrier mobility

Wang, Gaoxue; Pandey, Ravindra; Karna, Shashi P.

doi:10.1039/c6nr00498a

Cited by 144 publications

(167 citation statements)

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“…The obtained Young's moduli along the principal directions are similar to those calculated at room temperature using DFT method by Wang et al [1]. More specifically, the in-plane stiffness obtained from DFT calculations along the AC direction: The Young's moduli of α-CP and β-CP monolayers along the ZZ direction are significantly larger than that of phosphorene ( =166.2GPa).…”

Section: Young's Modulussupporting

confidence: 83%

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Mechanical properties of pristine and defective carbon–phosphide monolayers: a density functional tight-binding study

Sorkin¹,

Zhang²

2018

Nanotechnology

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Using density functional tight-binding theory, we investigated the elastic properties and deformation and failure behaviors of pristine and defective carbon-phosphide (CP) monolayers subjected to uniform uniaxial tensile strain along arm-chair (AC) and zig-zag (ZZ) directions. Two variants of CP (α-CP and β-CP) were studied and two types of carbon and phosphorous vacancies (single and double) were considered. It was found that carbon monovacancies have the lowest formation energy, while phosphorous divacancies have the highest one in both CP allotropes. A strong mechanical anisotropy for CP was found with the Young's modulus and the failure stress along ZZ direction being an order of magnitude larger than those along AC direction. In both allotropes, the Young's modulus, failure stress and strain are considerably affected by vacancies, especially along AC direction. Fracture of pristine CP monolayer occurred via the rupture of phosphorous-phosphorous bonds when CP monolayer is stretched along AC direction, while via the rupture of carbon-phosphorous bonds when stretched along ZZ direction. Defective α-CP and β-CP monolayers both undergo a brittle-like failure initiated around the hosted vacancies at a lower critical strain. The failure strain and stress along the AC direction are affected only by phosphorous vacancies, while along the ZZ direction, they are almost equally affected by both phosphorous and carbon vacancies. These understandings may provide useful guidelines for potential applications of CP monolayers in nanoelectromechanical systems.

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Section: Young's Modulussupporting

confidence: 83%

“…Correspondingly the carrier mobility in AC direction was found to be considerably larger than in ZZ direction. In addition, phonon dispersion calculations proved the stability of the predicted phases [1]. Singh et al [2] investigated the electro-optical and thermoelectric properties of carbon phosphide monolayers.…”

Section: Introductionmentioning

confidence: 99%

Mechanical properties of pristine and defective carbon–phosphide monolayers: a density functional tight-binding study

Sorkin¹,

Zhang²

2018

Nanotechnology

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“…We considered the α-PC monolayer since it was found to be one of the stable allotropes of PC. 48,72 Moreover, α-PC monolayer was predicted to possess distinguishable features, [47][48][49]52 such as a wide band gap and a high Young's modulus. First, the geometry, electronic structure, and Young's modulus of the α-PC monolayer were investigated and the results were compared with those from recent works.…”

Section: Electronic Structure and Mechanical Properties Of The α-Pc Mmentioning

confidence: 99%

Two-Dimensional Black Phosphorus Carbide: Rippling and Formation of Nanotubes

et al. 2020

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The allotropes of a new layered material, phosphorus carbide (PC), have been predicted recently and a few of these predicted structures have already been successfully fabricated. Herein, by using first-principles calculations we investigated the effects of rippling an α-PC monolayer, one of the most stable modifications of layered PC, under large compressive strains. Similar to phosphorene, layered PC was found to have the extraordinary ability to bend and form ripples with large curvatures under a sufficiently large strain applied along its armchair direction.The band gap size, workfunction, and Young's modulus of rippled α-PC monolayer are predicted to be highly tunable by strain engineering. Moreover, a direct-indirect band gap transition is observed under the compressive strains in a range from 6 to 11%. Another important feature of α-PC monolayer rippled along the armchair direction is the possibility of its rolling to a PC nanotube (PCNT) under extreme compressive strains. These tubes of different sizes exhibit high thermal stability, possess a comparably high Young's modulus, and a well tunable band gap which can vary from 0 to 0.95 eV. In addition, for both structures, rippled α-PC and PCNTs, we have explained the changes of their properties under compressive strain in terms of the modification of their structural parameters.Electronic structure of the α-PC monolayer Figure S1. The atomic (upper panel) and the band (lower panel) structures of rippled α-PC monolayer under compressive strain in a range from 0 to 48%. Atomic and electronic structures of α-PC nanotube

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“…Pearce et al investigated the deposition and properties of amorphous carbon phosphide films on Si and quartz substrates using CH 4 and PH 3 as precursors, and they suggested an optical band gap value ranging from 2.1 to 2.6 eV. These films displayed extraordinary hardness and properties suitable for optoelectronics applications …”

Section: Introductionmentioning

confidence: 99%

“…These films displayed extraordinary hardness and properties suitable for optoelectronics applications. 21 The aim of this work was to examine the possibility of using a mass spectrometer as a synthesiser for carbon phosphides. The generation of carbon-phosphide (C-P) clusters using laser ablation synthesis (laser desorption ionisation) from suitable precursors, such as graphene or nanodiamond composites with red/black phosphorus or with phosphorene (a 2D analogue of graphene, but with a puckered honeycomb structure where three sp3-hybridised phosphorus atoms are covalently linked with each other), was studied.…”

Section: Introductionmentioning

confidence: 99%

Laser ablation synthesis of carbon–phosphides from graphene/nanodiamond–phosphorus composite precursors: Laser desorption ionisation time‐of‐flight mass spectrometry

Mandal

Vaňhara

Havel

2019

Rapid Comm Mass Spectrometry

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Rationale Carbon–phosphides are new and promising strategic materials with applications e.g. in optoelectronics. However, their chemistry and methods of synthesis are not completely understood, and only a limited number of C–P clusters have been detected up to now. Laser ablation synthesis (LAS) or laser desorption ionisation (LDI) has great potential to generate CmPn clusters in the gas phase and to act as the basis for the development of new technology. Methods The LAS of carbon phosphides using mixtures of nano‐carbon sources (graphene, nanodiamonds) with phosphorus allotropes (red, black, and phosphorene) was examined. Since phosphorene is not commercially available, it was synthesised. A reflectron time‐of‐flight mass spectrometer was used to produce and identify the C–P clusters. A transmission electron microscope was used to characterise the prepared composites. Results LDI of various carbon–phosphorus composites generated a range of carbon–phosphides. From graphene–red phosphorus, CmP+ (m = 3–47), CmP2+ (m = 2–44), CmP3+ (m = 1–42), CmP4+ (m = 1–39), CmP5+ (m = 1–37), CmP6+ (m = 1–34), CmP7+ (m = 1–31), CmP8+ (m = 1–29), CmP9+ (m = 1–26), CmP10+ (m = 1–24), CmP11+ (m = 1–21), and CmP12+ (m = 1–19) clusters were detected, while nanodiamond composites with red/black phosphorus and with phosphorene yielded C24P5 + 2n+ (n = 0–28), C24P5 + 2n+ (n = 0–16), and C24P5 + 2n+ (n = 0–14) clusters, respectively. In total, over 300 new carbon–phosphide clusters were generated. Conclusions The novel series of carbon–phosphide clusters generated from graphene or nanodiamond composites with red/black phosphorus or with phosphorene demonstrated rich carbon–phosphide chemistry that might inspire the development of novel nano‐materials with specific properties.

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Carbon phosphide monolayers with superior carrier mobility

Cited by 144 publications

References 56 publications

Mechanical properties of pristine and defective carbon–phosphide monolayers: a density functional tight-binding study

Mechanical properties of pristine and defective carbon–phosphide monolayers: a density functional tight-binding study

Two-Dimensional Black Phosphorus Carbide: Rippling and Formation of Nanotubes

Laser ablation synthesis of carbon–phosphides from graphene/nanodiamond–phosphorus composite precursors: Laser desorption ionisation time‐of‐flight mass spectrometry

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