Adsorption and diffusion of lithium in a graphene/blue-phosphorus heterostructure and the effect of an external electric field

Fan, Kaimin; Tang, Jing; Wu, Sheng-Hai; Yang, Cheng-Fu; Hao, Jiabo

doi:10.1039/c6cp05983j

Cited by 32 publications

(26 citation statements)

References 57 publications

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“…21 The blue phosphorene is expected to be equally stable as BP but have a higher mobility, which is beneficial to FET application. 18,20,22,23 It has been demonstrated that blue phosphorene can be used as an anode material for Li-ion batteries, 24,25 thermoelectric materials, 26 and superconductor materials. 27 However, there has been no experimental research report on blue phosphorene FETs.…”

Section: Introductionmentioning

confidence: 99%

Performance of Monolayer Blue Phosphorene Double-Gate MOSFETs from the First Principles

Wang

Cai

Lei

et al. 2019

ACS Appl. Mater. Interfaces

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We systematically study the device characteristics of the monolayer (ML) blue phosphorene metal–oxide semiconductor field-effect transistors (MOSFETs) by using ab initio quantum-transport simulations. The ML blue phosphorene MOSFETs show superior performances with ultrashort-channel length. We first predict the ultrascaled ML blue phosphorene MOSFETs with proper doping concentration and underlap structures are compliant with the high-performance (HP) and low-power (LP) requirements of the International Technology Roadmap for Semiconductors in the next decade in the aspects of the on-state current, delay time, and power dissipation. Encouragingly, the performances of the ML blue phosphorene MOSFETs are superior to that of the MOSFETs based on arsenene, antimonene, InSe, etc. in terms of the on-state current at similar device size. We also consider the electron–phonon scattering in 10.2 nm gate ML blue phosphorene MOSFET. It is found that the on-state current with the scattering of the blue phosphorene device is degraded by 25.4 and 23.6% for HP and LP applications, which can also fulfill the HP and LP application target. Therefore, we can deduce that ML blue phosphorene is an alternative channel material to silicon for ultrascaled FETs if the large-scale and high-quality blue phosphorene can be achieved.

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Section: Introductionmentioning

confidence: 99%

Performance of Monolayer Blue Phosphorene Double-Gate MOSFETs from the First Principles

Wang

Cai

Lei

et al. 2019

ACS Appl. Mater. Interfaces

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“…Extensive theoretical efforts have been made to explore the fundamental properties of blue phosphorus, including carrier mobility [31], electronic transport properties [32], thermal conductivity [33], and superconductivity [34]. The effects of atom doping [35], ion adsorption and intercalation [36,37], electric field [38], and strain [39] on the electronic and magnetic properties of blue phosphorus were addressed. The oxidized, hydrogenated, and fluorinated forms of blue phosphorus were also predicted [40,41].…”

Section: Introductionmentioning

confidence: 99%

Gas adsorption on monolayer blue phosphorus: implications for environmental stability and gas sensors

Liu

Zhao

2017

Nanotechnology

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Monolayer blue phosphorus has recently been synthesized by molecular beam epitaxial growth on Au(111) substrate. It is intriguing to compare this new 2D phase of phosphorus with phosphorene as to both fundamental properties and application prospects. Here, first-principles calculations are carried out to explore the adsorption behaviors of environmental gas molecules on monolayer blue phosphorus, including O, NO, SO, NH, HO, NO, CO, HS, CO, and N, and address their effects on the electronic properties of the material. Our calculations show that O is prone to dissociate and tends to chemisorb on the blue phosphorus sheet, phenomena which has also been observed in phosphorene. The other gas molecules can stably physisorb on monolayer blue phosphorus, showing different interaction strengths with the monolayer. These molecules induce distinct modifications to the band gap, carrier effective mass, and work function, which also depends on the molecular coverage. The responses of the electronic properties are subject to the charge transfer as well as alignment of the frontier molecular orbital levels of the gaseous molecules and band edges of the parent sheet. These results suggest that monolayer blue phosphorus is a promising candidate for novel gas sensors.

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“…All the calculations have been carried out by using SIESTA code by the rst-principles [32,33]. Within SIESTA code, the generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof functional (PBE) is widely applied to describe the electron exchange correlation term [34,35]. Meanwhile, the accuracy of the computed adsorption energies has been improved by the double-basis set [36].…”

Section: Methodsmentioning

confidence: 99%

Adsorption and Diffusion of Magnesium on Nitrogen Doped Mo2C Monolayer

Ni¹,

Fan²,

Tang³

2021

Preprint

Self Cite

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The Mg adsorption and diffusion behaviors on nitrogen doped (N-doped) Mo2C monolayer have been systematically investigated by the first principles based on density functional theory (DFT). The adsorption energies of Mg on pristine Mo2C and Mo2C1 − xNx (x = 0.0625, 0.125, 0.1875 and 0.25) have been studied. The adsorption energies of Mg on N-doped Mo2C are lower than that of pristine Mo2C. Especially, the adsorption energies of Mg are − 1.639 eV and − 1.625 eV on TC1 and H2 sites for Mo2C0.875N0.125, which have decreased by 16.49% and 18.43%. Furthermore, the Mg diffuses along H3-B-H4 and H-B-H with the barriers of 0.021 eV and 0.028 eV, which indicate that Mo2C0.875N0.125 exhibits fast diffusion properties. Additionally, the partial density of states (PDOS) reveals the interaction between Mg and Mo2C0.875N0.125. The PDOS results indicate that nitrogen doping causes the PDOS peaks transfer to a lower energy level, which is benefit for the bonding between Mg and MoC0.875N0.125. These results suggest that the adsorption and diffusion behaviors of Mg are enhanced by nitrogen doping.

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Adsorption and diffusion of lithium in a graphene/blue-phosphorus heterostructure and the effect of an external electric field

Cited by 32 publications

References 57 publications

Performance of Monolayer Blue Phosphorene Double-Gate MOSFETs from the First Principles

Performance of Monolayer Blue Phosphorene Double-Gate MOSFETs from the First Principles

Gas adsorption on monolayer blue phosphorus: implications for environmental stability and gas sensors

Adsorption and Diffusion of Magnesium on Nitrogen Doped Mo2C Monolayer

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