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.

Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2

2018 ◽  
Vol 6 (11) ◽  
pp. 2830-2839 ◽  
Author(s):  
Gul Rehman ◽  
S. A. Khan ◽  
B. Amin ◽  
Iftikhar Ahmad ◽  
Li-Yong Gan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Material Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Metal Dichalcogenides

Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated.

Two-dimensional layered Janus-In2SeTe/C2N van der Waals heterostructures for photocatalysis and photovoltaics: first-principles calculations

2020 ◽  
Vol 44 (37) ◽  
pp. 16092-16100
Author(s):  
Xiao-Hua Li ◽  
Bao-Ji Wang ◽  
Hui Li ◽  
Xue-Feng Yang ◽  
Rui-Qi Zhao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Sustainable Energy ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Potential Applications

Through DFT calculations, Janus-In2SeTe/C2N heterostructures are found to have great potential applications in the fields of clean and sustainable energy.

scholarly journals Niobium oxide dihalides NbOX2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity

2019 ◽  
Vol 4 (5) ◽  
pp. 1113-1123 ◽  
Author(s):  
Yinglu Jia ◽  
Min Zhao ◽  
Gaoyang Gou ◽  
Xiao Cheng Zeng ◽  
Ju Li
Keyword(s):  
First Principles ◽  
Niobium Oxide ◽  
Van Der Waals ◽  
Layered Materials ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
New Family ◽  
Ferroelectricity And Antiferroelectricity

A new group of two-dimensional layered materials with intrinsic ferroelectricity and antiferroelectricity are identified through first-principles calculations.

First-principles study of two-dimensional NbSe2H/g-ZnO van der Waals heterostructures as a water splitting photocatalyst

2021 ◽  
Author(s):  
Keat Hoe Yeoh ◽  
Khian-Hooi Chew ◽  
Tiem Leong Yoon ◽  
Robin Chang Yee Hui ◽  
Duu Sheng Ong
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
First Principles Study ◽  
Vdw Heterostructure

Based on first-principles calculations, we propose a new two-dimensional (2D) van der Waal (vdW) heterostructure that can be used as a photocatalyst for water splitting. The heterostructure consists of vertically...

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.

scholarly journals 1D/2D van der Waals Heterojunctions Composed of Carbon Nanotubes and a GeSe Monolayer

Nanomaterials ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 1565
Author(s):  
Yuliang Mao ◽  
Zheng Guo ◽  
Jianmei Yuan ◽  
Tao Sun
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Photoelectric Conversion Efficiency ◽  
Type Ii ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Photoelectric Conversion ◽  
One Dimensional

Based on first-principles calculations, we propose van der Waals (vdW) heterojunctions composed of one-dimensional carbon nanotubes (CNTs) and two-dimensional GeSe. Our calculations show that (n,0)CNT/GeSe (n = 5–11) heterojunctions are stable through weak vdW interactions. Among these heterojunctions, (n,0)CNT/GeSe (n = 5–7) exhibit metallic properties, while (n,0)CNT/GeSe (n = 8–11) have a small bandgap, lower than 0.8 eV. The absorption coefficient of (n,0)CNT/GeSe (n = 8–11) in the ultraviolet and infrared regions is around 105 cm−1. Specifically, we found that (11,0)CNT/GeSe exhibits type-II band alignment and has a high photoelectric conversion efficiency of 17.29%, which suggests prospective applications in photoelectronics.

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.

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