First principles study on the electronic structures and contact properties of graphene/XC (X = P, As, Sb, Bi) van der Waals heterostructures

The electrical contacts at the van der Waals (vdW) interface between two-dimensional (2D) semiconductors and metal electrodes could dramatically affect the device performance. Herein, we construct a series of graphene...

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

Journal of Materials Chemistry C ◽

10.1039/c7tc05963a ◽

2018 ◽

Vol 6 (11) ◽

pp. 2830-2839 ◽

Cited By ~ 29

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.

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van der Waals trilayers and superlattices: modification of electronic structures of MoS2 by intercalation

Nanoscale ◽

10.1039/c4nr00783b ◽

2014 ◽

Vol 6 (9) ◽

pp. 4566-4571 ◽

Cited By ~ 79

Author(s):

Ning Lu ◽

Hongyan Guo ◽

Lu Wang ◽

Xiaojun Wu ◽

Xiao Cheng Zeng

Keyword(s):

Electronic Properties ◽

First Principles ◽

Electronic Structures ◽

Van Der Waals ◽

Two Dimensional ◽

First Principles Study

We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2, WS2, or WSe2) between a MoS2 bilayer to form various MoS2/ML/MoS2 sandwich trilayers.

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Black phosphorene/monolayer transition-metal dichalcogenides as two dimensional van der Waals heterostructures: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07585h ◽

2016 ◽

Vol 18 (10) ◽

pp. 7381-7388 ◽

Cited By ~ 75

Author(s):

Baiqing You ◽

Xiaocha Wang ◽

Zhida Zheng ◽

Wenbo Mi

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

First Principles ◽

Van Der Waals ◽

Transition Metal Dichalcogenides ◽

Two Dimensional ◽

Van Der Waals Heterostructures ◽

First Principles Study ◽

Black Phosphorene ◽

Metal Dichalcogenides

The electronic structure of black phosphorene/XT2(X = Mo, W; T = S, Se, Te) two dimensional heterostructures is presented using the first-principles method.

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Prediction of spin–orbital coupling effects on the electronic structure of two dimensional van der Waals heterostructures

Physical Chemistry Chemical Physics ◽

10.1039/c5cp05068e ◽

2015 ◽

Vol 17 (46) ◽

pp. 31253-31259 ◽

Cited By ~ 14

Author(s):

Baiqing You ◽

Xiaocha Wang ◽

Wenbo Mi

Keyword(s):

Electronic Structure ◽

First Principles ◽

2D Materials ◽

Van Der Waals ◽

Two Dimensional ◽

Coupling Effects ◽

Van Der Waals Heterostructures ◽

Spin Orbital ◽

First Principles Study ◽

Spin Orbital Coupling

We report a first-principles study on the electronic structure of van der Waals (vdW) heterostructures consisting of two dimensional (2D) materials.

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First-principles study of graphenylene/MoX2 (X=S, Te,Se) van der Waals heterostructures

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01062j ◽

2021 ◽

Author(s):

Ruslan M Meftakhutdinov ◽

Renat Timergalievich Sibatov ◽

Dmitry A Evseev ◽

Aleksey Kochaev

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

First Principles ◽

Van Der Waals ◽

Two Dimensional ◽

Van Der Waals Heterostructures ◽

First Principles Study

New van der Waals (vdW) heterostructures obtained by stacking monolayers of recently synthesized graphenylene (Gr) and two-dimensional 1H-MoX$_{2}$ (X=S, Te, Se) are proposed and analyzed using ab initio calculations. These...

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Using van der Waals heterostructures based on two-dimensional blue phosphorus and XC (X = Ge, Si) for water-splitting photocatalysis: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c8cp07680d ◽

2019 ◽

Vol 21 (19) ◽

pp. 9949-9956 ◽

Cited By ~ 23

Author(s):

Kai Ren ◽

Chongdan Ren ◽

Yi Luo ◽

Yujing Xu ◽

Jin Yu ◽

...

Keyword(s):

Water Splitting ◽

First Principles ◽

High Efficiency ◽

Van Der Waals ◽

Two Dimensional ◽

Van Der Waals Heterostructures ◽

First Principles Study

BlueP/SiC and BlueP/GeC vdW heterostructures are high-efficiency photocatalysts for water-splitting at pH 0 and 7, respectively.

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

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03565g ◽

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...

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First-principles study of the electronic structures and optical and photocatalytic performances of van der Waals heterostructures of SiS, P and SiC monolayers

RSC Advances ◽

10.1039/d0ra10808a ◽

2021 ◽

Vol 11 (24) ◽

pp. 14263-14268

Author(s):

Qaisar Alam ◽

S. Muhammad ◽

M. Idrees ◽

Nguyen V. Hieu ◽

Nguyen T. T. Binh ◽

...

Keyword(s):

First Principles ◽

Electronic Structures ◽

Van Der Waals ◽

Photocatalytic Properties ◽

First Principles Calculations ◽

Van Der Waals Heterostructures ◽

First Principles Study ◽

Photocatalytic Performances

The electronic structures and optical and photocatalytic properties of SiS, P and SiC van der Waals (vdW) heterostructures are investigated by (hybrid) first-principles calculations.

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

New Journal of Chemistry ◽

10.1039/d0nj03296d ◽

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.

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