Anisotropic basic electronic properties of strained black phosphorene

Yarmohammadi, Mohsen; Mortezaei, Mohammad; Mirabbaszadeh, Kavoos

doi:10.1016/j.physe.2020.114323

Cited by 18 publications

(18 citation statements)

References 35 publications

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“…Thus, the average AGF is expressed as false( AGF false) θ = true false( AGF false) θ s 0.25em ̅ The GFs of all of the monolayer buckled Xenes for AC and ZZ strain are shown in Figure . Phosphorene has a band gap of 1.52 eV at zero strain. So, the band-counting method is not applicable here, as it does not form a zero band gap or linear energy dispersion relation at CBM and VBM.…”

Section: Results and Discussionmentioning

confidence: 99%

“…Phosphorene, conversely, forms a puckered structure ascribed to the covalent bond between each atom and three adjacent ones and the corresponding energy dispersion relation is represented as E ( k ) = f ( k ) ± g ( k ) where f ( k ) is given by f ( k )= 4 t 4 cos( k x a /2)cos( k y b /2) and the other component, g ( k ) is depicted as g ( k )= 2 t 1 e – k x a 1 x cos( k y b /2)+ t 2 e k x a 2 x + 2 t 3 e k x a 3 x cos( k y b /2)+ t 5 e – k x a 5 x . Here, + (−) represents the conduction (valence) band.…”

Section: Theory and Propertiesmentioning

confidence: 99%

“…Puckered Structured Xenes. Phosphorene, conversely, forms a puckered structure ascribed to the covalent bond between each atom and three adjacent ones and the corresponding energy dispersion relation 25 is represented as…”

Section: Theory and Propertiesmentioning

confidence: 99%

“…21 This crystal forms 2D layers that are held together by weak van der Waals force, 22 resulting in an orthorhombic puckered structure with a honeycomb-like lattice arrangement in each layer. 23 This material can be singularized from other competitors due to its unique properties like direct band gap of the monolayer 4 useful for optoelectronics, 4 enhanced carrier transport mobility 4,5 for nanoelectronics, 24 high on/off ratio for transistor applications, 4,5 and in-plane anisotropy 25 related to electrical and optical properties. Despite the benefits outlined above, their respective applications in straintronics remain unexplored.…”

Section: Introductionmentioning

confidence: 99%

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Density Functional Theory of Straintronics Using the Monolayer-Xene Platform: A Comparative Study

Sahoo,

Koshi,

Lee

et al. 2024

ACS Appl. Nano Mater.

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Monolayer silicene is a front runner in the twodimensional (2D)-Xene family, which also comprises germanene, stanene, and phosphorene, to name a few, due to its compatibility with current silicon fabrication technology. Here, we investigate the utility of 2D-Xenes for straintronics using the ab initio density functional theory (DFT) coupled with quantum transport based on the Landauer formalism. With a rigorous band structure analysis, we show the effect of strain on the K-point and calculate the directional piezoresistances for the buckled Xenes as per their critical strain limit. Further, we compare the relevant gauge factors (GFs) and their sinusoidal dependencies on the transport angle akin to those of silicene and graphene. The straininsensitive transport angles corresponding to the zero gauge factors for silicene and germanene are 81 and 34°for armchair (AC) and zigzag (ZZ) strains, respectively. As the strain limit is increased to 10% in stanene, there are notable changes in the fundamental parameters, which entail a change in the critical angle along the armchair (69°) and zigzag (34°) directions. The small values of gauge factors can be attributed to their stable Dirac cones and strain-independent valley degeneracies. We also explore conductance modulation, which is quantized in nature and exhibits a variation pattern similar to that of other transport parameters against applied strain. Based on the obtained results, we propose the buckled Xenes as an interconnect in flexible electronics and that they are promising candidates for various applications in straintronics.

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Section: Results and Discussionmentioning

confidence: 99%

Section: Theory and Propertiesmentioning

confidence: 99%

Section: Theory and Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Density Functional Theory of Straintronics Using the Monolayer-Xene Platform: A Comparative Study

Sahoo,

Koshi,

Lee

et al. 2024

ACS Appl. Nano Mater.

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“…Authors 66 used so-called GW approximation to obtain the parametrized GW Hamiltonian matrix and then extracted hopping energies from this matrix represented in the Wannier-functions' basis || ij w H w  . Latter these values were also adapted in quite a few other studies 44,46,64,65,68 . Midtvedt et al 63 used a valence-force field model 69 to obtain an alternative set of the hopping parameters applicable for small and moderate strains 5%.…”

Section: Theoretical and Numerical Approaches Tight-binding Hamiltonianmentioning

confidence: 99%

Straintronics in Phosphorene: Tensile vs Shear Strains and Their Combinations for Manipulating the Band Gap

Solomenko

Sahalianov

Radchenko

et al. 2023

Preprint

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We study the effects of the uniaxial tensile strain and shear deformation as well as their combinations on the electronic properties of single-layer black phosphorene. The evolutions of the strain-dependent band gap are obtained using the numerical calculations within the tight-binding (TB) model as well as the first-principles (DFT) simulations and compared with previous findings. The TB-model-based findings show that the band gap of the strain-free phosphorene agrees with the experimental value and linearly depends on both stretching and shearing: increases (decreases) as the stretching increases (decreases), whereas gradually decreases with increasing the shear. A linear dependence is less or more similar as compared to that obtained from the ab initio simulations for shear strain, however disagrees with a non-monotonic behaviour from the DFT-based calculations for tensile strain. Possible reasons for the discrepancy are discussed. In case of a combined deformation, when both strain types (tensile/compression + shear) are loaded simultaneously, their mutual influence extends the realizable band gap range: from zero up to the values respective to the wide-band-gap semiconductors. At a switched-on combined strain, the semiconductor–semimetal phase transition in the phosphorene is reachable at a weaker (strictly non-destructive) strain, which contributes to progress in fundamental and breakthroughs.

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Tunable hydrogen evolution activity of black antimony–phosphorus monolayers via strain engineering: a first-principles calculation

et al. 2023

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Anisotropic basic electronic properties of strained black phosphorene

Cited by 18 publications

References 35 publications

Density Functional Theory of Straintronics Using the Monolayer-Xene Platform: A Comparative Study

Density Functional Theory of Straintronics Using the Monolayer-Xene Platform: A Comparative Study

Straintronics in Phosphorene: Tensile vs Shear Strains and Their Combinations for Manipulating the Band Gap

Tunable hydrogen evolution activity of black antimony–phosphorus monolayers via strain engineering: a first-principles calculation

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