First principles study of the electronic properties and band gap modulation of two-dimensional phosphorene monolayer: Effect of strain engineering

Phuc, Huynh V.; Hieu, Nguyen N.; Ilyasov, V. V.; Phuong, Le T.T.; Nguyen, Chuong V.

doi:10.1016/j.spmi.2018.04.018

Cited by 20 publications

(21 citation statements)

References 40 publications

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“…The calculated band gap value of phosphorene was 0.9 eV (see Table S2, Supporting Information), which is in agreement with a previous work. 47 Figure 2a shows the band structure and the density of state (DOS) graphs of monolayer phosphorene. From the obtained band structure, one can observe that phosphorene possesses a direct band gap on a gamma point.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Air Stable Nickel-Decorated Black Phosphorus and Its Room-Temperature Chemiresistive Gas Sensor Capabilities

Valt

Caporali

Fabbri

et al. 2021

ACS Appl. Mater. Interfaces

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In the rapidly emerging field of layered twodimensional functional materials, black phosphorus, the Pcounterpart of graphene, is a potential candidate for various applications, e.g., nanoscale optoelectronics, rechargeable ion batteries, electrocatalysts, thermoelectrics, solar cells, and sensors. Black phosphorus has shown superior chemical sensing performance; in particular, it is selective for the detection of NO 2 , an environmental toxic gas, for which black phosphorus has highlighted high sensitivity at a ppb level. In this work, by applying a multiscale characterization approach, we demonstrated a stability and functionality improvement of nickel-decorated black phosphorus films for gas sensing prepared by a simple, reproducible, and affordable deposition technique. Furthermore, we studied the electrical behavior of these films once implemented as functional layers in gas sensors by exposing them to different gaseous compounds and under different relative humidity conditions. Finally, the influence on sensing performance of nickel nanoparticle dimensions and concentration correlated to the decoration technique and film thickness was investigated.

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Section: ■ Results and Discussionmentioning

confidence: 99%

“…The electronic structure of phosphorene and the band gap value were obtained by performing generalized gradient approximation with the Perdew–Burke–Ernzerhof (GGA-PBE) functional calculations. The calculated band gap value of phosphorene was 0.9 eV (see Table S2, Supporting Information), which is in agreement with a previous work …”

Section: Resultsmentioning

confidence: 99%

Air Stable Nickel-Decorated Black Phosphorus and Its Room-Temperature Chemiresistive Gas Sensor Capabilities

Valt

Caporali

Fabbri

et al. 2021

ACS Appl. Mater. Interfaces

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“…1e) predicted by Yarmohammadi with co-authors 46 , where they obtained the band gap for unstrained phosphorene as 1.52 eV. In contrast to them, some other authors 31,38,43,47 claimed different band gap values (at the Γpoint) of unstrained phosphorene: from 0.7-0.95 eV 31,39,43,47 up to 2.31 eV 12 depending on the approximations and computation schemes have been used. Phuc et al 47 also observed a semiconductor-semimetal transition at the compression of 13% or 10% along the armchair and zigzag direction, respectively; moreover, even transition to the metallic state at the larger compressions.…”

Section: Introduction: Background Of the Problem And Motivation Of Th...mentioning

confidence: 96%

“…This disagrees with Elahi et al 39 , who reported about other strains of such a transition. In addition to the magnitude of the band gap, its type (direct-indirect) also undergoes the deformation-induced changing from direct to indirect and vice versa as many authors argue 27,31,39,47,48 . They report a whole number of cases when they observed such a transition for different strain types and values.…”

Section: Introduction: Background Of the Problem And Motivation Of Th...mentioning

confidence: 99%

“…(i) The lion's share of them reports on the results obtained from computations. In such computational studies, authors used commonly the VASP 2,10,27,28,45,55 or Quantum ESPRESSO 30,43,47,49 and rarely other simulation packages like SIESTA 2,12,56 , ABINIT 48 or VNL-ATK 57 for performing the density-functional theory first-principles calculations. Such calculations are suitable, accurate, and fruitful, however computationally expensive since require high computational capabilities (even implemented in the author's program code 58 -60 ).…”

Section: Introduction: Background Of the Problem And Motivation Of Th...mentioning

confidence: 99%

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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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Simulation Studies for Black Phosphorus: From Theory to Experiment

et al. 2019

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First principles study of the electronic properties and band gap modulation of two-dimensional phosphorene monolayer: Effect of strain engineering

Cited by 20 publications

References 40 publications

Air Stable Nickel-Decorated Black Phosphorus and Its Room-Temperature Chemiresistive Gas Sensor Capabilities

Air Stable Nickel-Decorated Black Phosphorus and Its Room-Temperature Chemiresistive Gas Sensor Capabilities

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

Simulation Studies for Black Phosphorus: From Theory to Experiment

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