Phosphorene oxide: stability and electronic properties of a novel two-dimensional material

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

doi:10.1039/c4nr05384b

Cited by 182 publications

(174 citation statements)

References 48 publications

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“…Defects inevitably exist within the phosphorene, such as oxygen chemisorption and vacancies [24][25][26][27][28][29].…”

Section: Resultsmentioning

confidence: 99%

“…To this end, the defects in phosphorene were theoretically studied based on density functional theory, which confirmed the stability of a wide variety of point defects, such as the Stone-Wales defect, and single and double vacancy defects [24,25]. In addition, phosphorene has a high chemical reactivity and thus is prone to be oxidized when exposed to air, resulting in degradation of the structure and electronic properties [26][27][28][29]. In essence, defects alter the atomistic structure of pristine PNT and therefore its thermal properties.…”

Section: Introductionmentioning

confidence: 99%

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Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study

et al. 2016

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The effects of size, strain, and vacancies on thermal properties of armchair phosphorene nanotubes are investigated through molecular dynamics simulations. It is found that the thermal conductivity has a remarkable size effect because of the restricted paths for phonon transport, strongly depending on the diameter and length of nanotube. Owing to the intensified low-frequency phonons, axial tensile strain can facilitate thermal transport. On the contrary, compressive strain weakens thermal transport due to the enhanced phonon scattering around the buckling of nanotube. In addition, the thermal conductivity is dramatically reduced by single vacancies, especially upon high defect concentrations.

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“…Defects inevitably exist within the phosphorene, such as oxygen chemisorption and vacancies [24][25][26][27][28][29].…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study

et al. 2016

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“…Wang et al222 presented an atomic level understanding of the stability of phosphorene by DFT calculations with first‐principles molecular dynamics (MD) simulations with respect to the interaction of phosphorene with O 2 and H 2 O. The theoretical and experimental studies proved that O 2 can easily dissociate on phosphorene to form the oxidized lattice at room temperature 183, 223, 224. The exothermic energy (Δ Q ) of O 2 dissociation on black phosphorene is 4.46 eV per O 2 molecule 222.…”

Section: Ways To Protect Phosphorene and Effective Passivationmentioning

confidence: 99%

Emerging Trends in Phosphorene Fabrication towards Next Generation Devices

et al. 2017

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The challenge of science and technology is to design and make materials that will dominate the future of our society. In this context, black phosphorus has emerged as a new, intriguing two‐dimensional (2D) material, together with its monolayer, which is referred to as phosphorene. The exploration of this new 2D material demands various fabrication methods to achieve potential applications— this demand motivated this review. This article is aimed at supplementing the concrete understanding of existing phosphorene fabrication techniques, which forms the foundation for a variety of applications. Here, the major issue of the degradation encountered in realizing devices based on few‐layered black phosphorus and phosphorene is reviewed. The prospects of phosphorene in future research are also described by discussing its significance and explaining ways to advance state‐of‐art of phosphorene‐based devices. In addition, a detailed presentation on the demand for future studies to promote well‐systemized fabrication methods towards large‐area, high‐yield and perfectly protected phosphorene for the development of reliable devices in optoelectronic applications and other areas is offered.

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“…The adsorption of several adatoms was considered recently [20][21][22][23][24] , but the underlying mechanism of the different behaviors of the adatom on phosphorene is not mentioned. In this paper, we focus on the adsorption of a series of adatoms from B, C, N, O, and F which provide an interesting variation in the number of valence electrons with a [He] 25 .…”

mentioning

confidence: 99%

Effects of extrinsic point defects in phosphorene: B, C, N, O, and F adatoms

Wang

Pandey

Karna

2015

Applied Physics Letters

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Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic properties of phosphorene using density functional theory. The surface adatoms considered are B, C, N, O and F with a [He] core electronic configuration. Our calculations show that B and C, with electronegativity close to P, prefer to break the sp 3 bonds of phosphorene, and reside at the interstitial sites in the 2D lattice by forming sp 2 like bonds with the native atoms. On the other hand, N, O and F, which are more electronegative than P, prefer the surface sites by attracting the lone pairs of phosphorene. B, N and F adsorption will also introduce local magnetic moment to the lattice.Moreover, B, C, N and F adatoms will modify the band gap of phosphorene yielding metallic transverse tunneling characters. Oxygen does not modify the band gap of phosphorene, and a diode like tunneling behavior is observed. Our results therefore offer a possible route to tailor the electronic and magnetic properties of phosphorene by the adatom functionalization, and provide the physical insights of the environmental sensitivity of phosphorene, which will be helpful to experimentalists in evaluating the performance and aging effects of phosphorene-based electronic devices. 3Phosphorene is the monolayer form of the black phosphorus. Since the interlayer interaction in the bulk black phosphorus is dominated by the van der Waals forces, phosphorene could be obtained by exfoliating from the bulk lattice 1-4 . In fact, a few layer of phosphorene is successfully exfoliated and exploited for applications in electronic devices 1 .Recently, it has been demonstrated that phosphorene-based transistors possess a larger current on/off ratio compared to graphene-based transistors and higher charge mobility than

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Phosphorene oxide: stability and electronic properties of a novel two-dimensional material

Cited by 182 publications

References 48 publications

Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study

Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study

Emerging Trends in Phosphorene Fabrication towards Next Generation Devices

Effects of extrinsic point defects in phosphorene: B, C, N, O, and F adatoms

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