Polymorphs of two dimensional phosphorus and arsenic: insight from an evolutionary search

Nahas, Suhas; Bajaj, Akash; Bhowmick, Somnath

doi:10.1039/c6cp08807d

Cited by 24 publications

(23 citation statements)

References 45 publications

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“…This will lead to highly anisotropic charge carrier effective mass, as reported in case of monolayer allotropes. 34,38 The indirect bandgap values are reported in Table I, and they are in good agreement with the values reported in the literature. 27,47 However, the bandgap in GGA based calculations are known to be underestimated, and nearly two fold increase is reported with use of more accurate hybrid functionals.…”

Section: Resultssupporting

confidence: 87%

Interlayer decoupling in twisted bilayers of β-phosphorus and arsenic: A computational study

et al. 2019

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We investigate magnetism and band structure engineering in Moiré superlattice of blue phosphorus (β-P) and grey arsenene (β-As) bilayers, using ab initio calculations. The electronic states near the valence and conduction band edges have significant pz character in both the bilayers. Thus, twisting the layers significantly reduce the interlayer orbital overlap, leading to a decrease in the binding energy (up to ∼ 33%) and an increase in interlayer distance (up to ∼ 10%), compared to the most stable AA-stacking. This interlayer decoupling also results in a notable increase (up to ∼25-50%) of the bandgap of twisted bilayers, with the valance band edge becoming relatively flat with van-Hove singularities in the density of states. Thus, hole doping induces a Stoner instability, leading to ferromagnetic ground state, which is more robust in Moiré superlattices, than that of AA-stacked β-P and β-As. arXiv:1905.05951v1 [cond-mat.mtrl-sci] 15 May 2019 * bsomnath@iitk.

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Section: Resultssupporting

confidence: 87%

Interlayer decoupling in twisted bilayers of β-phosphorus and arsenic: A computational study

et al. 2019

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“…Optimized structural parameters are shown in Table I and they are in good agreement (within 5%) with the values reported in the literature. [19][20][21] The electronic band structures of the pristine allotropes are shown in Fig. 1 (e)-(h); while two of the allotropes, namely α and δ are identified to be the direct bandgap semiconductors, rest of them (β and γ) are found to be indirect in nature.…”

Section: Pristine Allotropesmentioning

confidence: 99%

“…[13][14][15][16][17][18] Several other stable allotropes of monolayer phosphorus have also been predicted so far. 19,20 Of all the possible allotropes of monolayer phosphorous, the four most stable ones (in decreasing order of stability) are named as α, β, γ and δ-P, and these four are the subject of this paper. Of these four, α-P is the most stable due to very small interfacial energy.…”

Section: Introductionmentioning

confidence: 99%

“…31 In this work, using ab initio calculations, we investigate the effect of strain on the acoustic phonon limited charge carrier mobility of α, β, γ and δ-P. A remarkable feature, which sets these phosphorus allotropes apart from other 2D materials like graphene, TMDs etc., is the anisotropy observed between the two principal axes, aligned parallel to the zigzag and armchair direction, respectively. 20,21,[32][33][34] Because of their anisotropic nature, atomically thin phosphorus allotropes are expected to respond differently, depending on whether the external stimulus (strain in this work) is applied in the zigzag or armchair direction; as reported for bandgap tuning depending on the direction of applied strain. 21 Prompted by this, we apply uniaxial strain along the zigzag and armchair direction separately; and other than bandgap closure, our study also reveals significant increase of carrier mobility, as well as change of the preferred electronic conduction direction, which clearly shows the potential of α, β, γ and δ-P for making strain controlled electronic devices.…”

Section: Introductionmentioning

confidence: 99%

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Strain-tunable charge carrier mobility of atomically thin phosphorus allotropes

et al. 2018

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We explore the impact of strain on charge carrier mobility of monolayer α, β, γ and δ-P, the four well known atomically thin allotropes of phosphorus, using density functional theory. Owing to the highly anisotropic band dispersion, the charge carrier mobility of the pristine allotropes is significantly higher (more than 5 times in some cases) in one of the principal directions (zigzag or armchair) as compared to the other. Uniaxial strain (upto 6% compressive/tensile) leads to bandgap alteration in each of the allotropes, especially a direct to indirect bandgap semiconductor transition in γ-P and a complete closure of the bandgap in γ and δ-P. We find that the charge carrier mobility is enhanced typically by a factor of ≈ 5 − 10 in all the allotropes due to uniaxial strain; notably among them a ≈ 250 (30) times increase of the hole (electron) mobility along the armchair (zigzag) direction is observed in β-P (γ-P) under a compressive strain, acting in the armchair direction. Interestingly, the preferred electronic conduction direction can also be changed in case of α and γ-P, by applying strain. arXiv:1803.02010v1 [cond-mat.mtrl-sci]

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“…The optical response of mono-and bi-layer arsenene (α-and β-phase) shows tunability with mechanical strains [31]. Few other atomically thin allotropes of arsenene were also reported to be dynamically stable [32][33].…”

Section: Introductionmentioning

confidence: 99%

Two dimensional allotropes of arsenene with a wide range of high and anisotropic carrier mobility

Jamdagni

Thakur

Kumar

et al. 2018

Phys. Chem. Chem. Phys.

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Considering the rapid development of experimental techniques for fabricating 2D materials in recent years, various monolayers are expected to be experimentally realized in the near future.Motivated by the recent research activities focused on the honeycomb arsenene monolayers, stability and carrier mobility of non-honeycomb and porous allotropic arsenene are determined using first principles calculations. In addition to five honeycomb structures of arsenene, a total of eight other structures are considered in this study. An extensive analysis comprising energetics, phonon spectra and mechanical properties confirms that these structures are energetically and dynamically stable. All these structures are semiconductors with a broad range of band gap varying from ~1 eV to ~2.5 eV. Significantly, these monolayer allotropes possess anisotropic carrier mobilities as high as several hundred cm 2 V -1 s -1 which is comparable with the well-known 2D materials such as black phosphorene and monolayer MoS2. Combining such broad band gaps and superior carrier mobilities, these monolayer allotropes can be promising candidates for the superior performance of the next generation nanoscale devices. We further explore these monolayer allotropes for photocatalytic water splitting and find that arsenene monolayers have potential for usage as visible light driven photocatalytic water splitting.

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Polymorphs of two dimensional phosphorus and arsenic: insight from an evolutionary search

Cited by 24 publications

References 45 publications

Interlayer decoupling in twisted bilayers of β-phosphorus and arsenic: A computational study

Interlayer decoupling in twisted bilayers of β-phosphorus and arsenic: A computational study

Strain-tunable charge carrier mobility of atomically thin phosphorus allotropes

Two dimensional allotropes of arsenene with a wide range of high and anisotropic carrier mobility

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