Schottky barrier tuning of the single-layer MoS2 on magnetic metal substrates through vacancy defects and hydrogenation

Atomic defects play an important role in the brittle deformation of nanowires at low temperatures. With molecular dynamics simulations, we study the influence of vacancy defects on the deformation and breaking behaviors of [10 oriented single-crystal gold nanowires at 50 and 150 K. The size of the nanowire is 10a × 10a × 30a (a stands for lattice constant, 0.408 nm for gold). It is shown that good crystalline structure appears in the whole deformation process, and it is in a brittle way at low temperature. The nanowire breaking behavior is sensitive to atomic vacancies when the atomic vacancy ratio is 1% in single-layer crystalline plane. Within the limitation of vacancy-induced breaking of the nanowire, the mechanical strengths increase under atomic vacancies. However, it decreases with the defect ratio increasing.

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Millisecond lattice gasification for high-density CO2- and O2-sieving nanopores in single-layer graphene

Science Advances ◽

10.1126/sciadv.abf0116 ◽

2021 ◽

Vol 7 (9) ◽

pp. eabf0116

Author(s):

Shiqi Huang ◽

Shaoxian Li ◽

Luis Francisco Villalobos ◽

Mostapha Dakhchoune ◽

Marina Micari ◽

...

Keyword(s):

Single Layer ◽

High Density ◽

Single Layer Graphene ◽

Pore Density ◽

Vacancy Defects ◽

Carbon Gasification ◽

Layer Graphene ◽

Gas Molecules ◽

Good Agreement

Etching single-layer graphene to incorporate a high pore density with sub-angstrom precision in molecular differentiation is critical to realize the promising high-flux separation of similar-sized gas molecules, e.g., CO2 from N2. However, rapid etching kinetics needed to achieve the high pore density is challenging to control for such precision. Here, we report a millisecond carbon gasification chemistry incorporating high density (>1012 cm−2) of functional oxygen clusters that then evolve in CO2-sieving vacancy defects under controlled and predictable gasification conditions. A statistical distribution of nanopore lattice isomers is observed, in good agreement with the theoretical solution to the isomer cataloging problem. The gasification technique is scalable, and a centimeter-scale membrane is demonstrated. Last, molecular cutoff could be adjusted by 0.1 Å by in situ expansion of the vacancy defects in an O2 atmosphere. Large CO2 and O2 permeances (>10,000 and 1000 GPU, respectively) are demonstrated accompanying attractive CO2/N2 and O2/N2 selectivities.

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Performance Evaluation and Optimization of Single Layer MoS2Double Gate Transistors With Schottky Barrier Contacts

IEEE Transactions on Electron Devices ◽

10.1109/ted.2017.2703589 ◽

2017 ◽

Vol 64 (7) ◽

pp. 2999-3006 ◽

Cited By ~ 2

Author(s):

Lang Zeng ◽

Deming Zhang ◽

Tianqi Gao ◽

Fanghui Gong ◽

Xiaowan Qin ◽

...

Keyword(s):

Performance Evaluation ◽

Schottky Barrier ◽

Single Layer

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Atomistic study of mono/multi-atomic vacancy defects on the mechanical characterization of boron-doped graphene sheets

Journal of Molecular Modeling ◽

10.1007/s00894-016-3176-9 ◽

2016 ◽

Vol 23 (1) ◽

Cited By ~ 8

Author(s):

A. R. Setoodeh ◽

H. Badjian ◽

H. Shirzadi Jahromi

Keyword(s):

Mechanical Characterization ◽

Graphene Sheets ◽

Vacancy Defects ◽

Boron Doped ◽

Doped Graphene ◽

Atomic Vacancy ◽

Atomistic Study

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Thermal conductivity of two-dimensional BC3: a comparative study with two-dimensional C3N

Physical Chemistry Chemical Physics ◽

10.1039/c9cp01943j ◽

2019 ◽

Vol 21 (24) ◽

pp. 12977-12985 ◽

Cited By ~ 8

Author(s):

Jieren Song ◽

Zhonghai Xu ◽

Xiaodong He ◽

Yujiao Bai ◽

Linlin Miao ◽

...

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

Comparative Study ◽

Molecular Dynamics Simulations ◽

Environmental Temperature ◽

Single Layer ◽

Two Dimensional ◽

Vacancy Defects ◽

Dynamics Simulations ◽

External Strain

The thermal conductivities of single-layer BC3 (SLBC) sheets and their responses to environmental temperature, vacancy defects and external strain have been studied and compared with those of single-layer C3N (SLCN) sheets by molecular dynamics simulations.

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