Ultra-weak interlayer coupling in two-dimensional gallium selenide

2016 ◽  
Vol 18 (36) ◽  
pp. 25401-25408 ◽  
Author(s):  
R. Longuinhos ◽  
J. Ribeiro-Soares
Keyword(s):  
First Principles ◽  
Low Frequency ◽  
Interlayer Coupling ◽  
Gallium Selenide ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Shear Modes ◽  
Weak Interlayer ◽  
The Stability

By using symmetry arguments and first principles calculations, we study the stability of β and ε few-layer GaSe and their low-frequency interlayer breathing and shear modes, unveiling uncommon lubricant properties and exfoliability at the nanoscale.

Novel Janus diamane C4FCl: a stable and moderate bandgap semiconductor with huge excitonic effect

2021 ◽  
Author(s):  
Huabing Shu
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Optoelectronic Properties ◽  
The Novel ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
The Stability ◽  
Excitonic Effect

Semiconducting two-dimensional Janus materials have drawn increasing attention for the novel optoelectronic properties. Here, employing first-principles calculations, we systematically explore the stability, electronic and optical properties of Janus diamane C4FCl....

Interlayer coupling in two-dimensional titanium carbide MXenes

2016 ◽  
Vol 18 (30) ◽  
pp. 20256-20260 ◽  
Author(s):  
Tao Hu ◽  
Minmin Hu ◽  
Zhaojin Li ◽  
Hui Zhang ◽  
Chao Zhang ◽  
...  
Keyword(s):  
Titanium Carbide ◽  
First Principles ◽  
Van Der Waals ◽  
Interlayer Coupling ◽  
Binding Energies ◽  
Two Dimensional ◽  
First Principles Calculations

The interlayer coupling in Tin+1CnT2(n= 1 and 2, T = OH, O and F) is significantly stronger than van der Waals bonding, as evidenced by the fact that binding energies are 2–6 times those of graphite and MoS2from first-principles calculations.

scholarly journals First principles study of the stability of MXenes under an electron beam

2021 ◽  
Vol 3 (7) ◽  
pp. 1934-1941
Author(s):  
Rina Ibragimova ◽  
Zhong-Peng Lv ◽  
Hannu-Pekka Komsa
Keyword(s):  
Electron Beam ◽  
Electron Microscope ◽  
First Principles ◽  
Electron Beams ◽  
Scanning Transmission Electron Microscope ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Transmission Electron ◽  
Scanning Transmission ◽  
The Stability

Interactions between two-dimensional MXene sheets and electron beams of a (scanning) transmission electron microscope are studied by first-principles calculations.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

scholarly journals Dipole-induced Ohmic contacts between monolayer Janus MoSSe and bulk metals

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Ning Zhao ◽  
Udo Schwingenschlögl
Keyword(s):  
First Principles ◽  
Ohmic Contacts ◽  
Electrode Materials ◽  
Electronic Device ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Fermi Level Pinning ◽  
Common Electrode ◽  
Two Sides ◽  
Metallic Electrodes

AbstractUtilizing a two-dimensional material in an electronic device as channel layer inevitably involves the formation of contacts with metallic electrodes. As these contacts can dramatically affect the behavior of the device, we study the electronic properties of monolayer Janus MoSSe in contact with different metallic electrodes by first-principles calculations, focusing on the differences in the characteristics of contacts with the two sides of MoSSe. In particular, we demonstrate that the Fermi level pinning is different for the two sides of MoSSe, with the magnitude resembling that of MoS2 or MoSe2, while both sides can form Ohmic contacts with common electrode materials without any further adaptation, which is an outstanding advantage over MoS2 and MoSe2.

scholarly journals Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

Nanoscale ◽  
2021 ◽  
Author(s):  
Sergio Bravo ◽  
M. Pacheco ◽  
V. Nuñez ◽  
J. D. Correa ◽  
Leonor Chico
Keyword(s):  
First Principles ◽  
Optical Response ◽  
Symmetry Analysis ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Nodal Lines

A symmetry analysis combined with first-principles calculations of two-dimensional pentagonal materials (PdSeTe, PdSeS, InP5 and GeBi2) based on the Cairo tiling reveal nontrivial spin textures, nodal lines and Weyl points.

scholarly journals Anion ordering and vacancy defects in niobium perovskite oxynitrides

2021 ◽  
Vol 2 (7) ◽  
pp. 2398-2407
Author(s):  
Joshua J. Brown ◽  
Youxiang Shao ◽  
Zhuofeng Ke ◽  
Alister J. Page
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Vacancy Defects ◽  
The Stability

First-principles calculations predict the stability and mobility of vacancy defects in niobium perovskite oxynitrides, aiding defect engineering for enhanced photocatalysis.

Ferromagnetic Dirac Half-Metallicity in Transition Metal Embedded Honeycomb Borophene

2021 ◽  
Author(s):  
Yanxia Wang ◽  
Xue Jiang ◽  
Yi Wang ◽  
Jijun Zhao
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Valence Electron ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Next Generation ◽  
Half Metallicity ◽  
Counting Rule ◽  
Spintronic Devices ◽  
Electron Counting

Exploring two-dimensional (2D) ferromagnetic materials with intrinsic Dirac half-metallicity is crucial for the development of next-generation spintronic devices. Based on first-principles calculations, here we propose a simple valence electron-counting rule...

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