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 22 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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“…There are some other reports about strain-induced bandgap engineering in phosphorene [32,[34][35][36]. However, this work addresses some important aspects which are not covered in other reports such as the use of GW approach to compute the band-gap and the band structures, the analysis of dynamical stability by including the calculation of phonon spectra, the study of charge distributions, a deep understanding of how the change in the electronic behavior of phosphorene takes place, and a deep study of effective masses and carriers mobilities.…”

Section: Introductionmentioning

confidence: 99%

First-principles studies of the strain-induced band-gap tuning in black phosphorene

Hernández

Sánchez

Fernández-Escamilla

et al. 2021

J. Phys.: Condens. Matter

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Using first-principles calculations, we have studied the band-gap modulation as function of applied strain in black phosphorene (BP). Dynamical stability has been assessed as well. Three cases have been considered, in the first and second, the strain was applied uniaxially, in the x- and y-axis, separately. In the third, an isotropic in-plane strain was analyzed. Different strain percentages have been considered, ranging from 4% to 20%. The evolution of the band-gap is studied by using standard DFT and the G0W0 approach. The band-gap increases for small strains but then decreases for higher strains. A change in electronic behavior also takes place: the strained systems change from direct to indirect band-gap semiconductor, which is explained in terms of the s and p-orbitals overlap. Our study shows that BP is a system with a broad range of applications: in band-gap engineering, or as part of van der Waals heterostructures with materials of larger lattice parameters. Its stability, and direct band-gap behavior are not affected for less than 16% of uniaxial and biaxial strain. Our findings show that phosphorene could be deposited in a large number of substrates without losing its semiconductor behavior.

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“…Additionally, 'strain engineering' has been proven as an effective way to improve the performance of TFETs by modulating the electronic properties of 2D materials. Recent studies have demonstrated that the band structures of BP and TMDs can be tuned by imposing strain [30][31][32][33]. Moreover the strain can narrow the performance gap between the armchair direction and zigzag direction (ZD) TFETs to improve the ON state current of ZD TFETs, even to lessen the anisotropy of phosphorene [31].…”

Section: Introductionmentioning

confidence: 99%

Impact of uniaxial strain on the electronic and transport properties of monolayer α-GeTe

Yan¹,

Gong²

2020

Nanotechnology

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Density functional theory calculations are performed to explore the electronic and transport properties of monolayer α-GeTe under uniaxial strain. It is found that monolayer α-GeTe has an indirect band gap of 1.75 eV and exhibits worthwhile anisotropy along with high electron mobility. The electron mobilities reach 1974 cm 2 • V −1 • s −1 and 1442 cm 2 • V −1 • s −1 along the zigzag and armchair directions, respectively. When uniaxial strain is applied, our results show an appreciable strain sensitivity of electron mobility. The electron mobility dramatically increases by an order of magnitude around a special strain due to the shifts of conduction band minimum. In addition, we also construct a double gate tunneling field effect transistor (TFET) with a channel of monolayer α-GeTe. The steeper sub-threshold swing and higher ON/OFF ratio are observed by applying tensile strain to the channel. As a result, it indicates that the appropriate strain can significantly improve the performance of α-GeTe TFETs.

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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 22 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

First-principles studies of the strain-induced band-gap tuning in black phosphorene

Impact of uniaxial strain on the electronic and transport properties of monolayer α-GeTe

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