A two-dimensional MoS2/C3N broken-gap heterostructure, a 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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Dioxin sensing properties of graphene and hexagonal boron nitride based van der Waals solids: a first-principles study

RSC Advances ◽

10.1039/c6ra18976h ◽

2016 ◽

Vol 6 (108) ◽

pp. 107114-107126 ◽

Cited By ~ 5

Author(s):

M. Kamaraj ◽

J. Vijaya Sundar ◽

V. Subramanian

Keyword(s):

Boron Nitride ◽

Dft Calculations ◽

Electronic Properties ◽

First Principles ◽

Hexagonal Boron Nitride ◽

Van Der Waals ◽

Two Dimensional ◽

Sensing Properties ◽

First Principles Study

The changes in the electronic properties of single and bilayers of graphene and hexagonal boron nitride two dimensional sheets have been investigated upon interaction with 2,3,7,8-tetrachlorodibenzo-p-dioxin by employing the DFT calculations.

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First-principles study of two-dimensional van der Waals heterostructure based on ZnO and Mg(OH)2: A potential photocatalyst for water splitting

Physics Letters A ◽

10.1016/j.physleta.2019.125916 ◽

2019 ◽

Vol 383 (29) ◽

pp. 125916 ◽

Cited By ~ 9

Author(s):

Kai Ren ◽

Jin Yu ◽

Wencheng Tang

Keyword(s):

Water Splitting ◽

First Principles ◽

Van Der Waals ◽

Two Dimensional ◽

First Principles Study ◽

Van Der Waals Heterostructure

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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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