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

2015 ◽  
Vol 17 (46) ◽  
pp. 31253-31259 ◽  
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.

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

2016 ◽  
Vol 18 (10) ◽  
pp. 7381-7388 ◽  
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.

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

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...

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

2019 ◽  
Vol 21 (19) ◽  
pp. 9949-9956 ◽  
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.

scholarly journals Van der Waals heterostructures of SiC and Janus MSSe (M = Mo, W) monolayers: a first principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (43) ◽  
pp. 25801-25807 ◽  
Author(s):  
M. Idrees ◽  
M. Fawad ◽  
M. Bilal ◽  
Y. Saeed ◽  
C. Nguyen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
First Principles ◽  
Photocatalytic Performance ◽  
Van Der Waals ◽  
Rashba Effect ◽  
Van Der Waals Heterostructures ◽  
First Principles Study ◽  
Stacking Patterns

Using DFT calculations, we have investigated the electronic structure, Rashba effect, optical and photocatalytic performance of SiC-MSSe (M = Mo, W) van der Waals heterostructures with different stacking patterns of chalcogen atoms.

scholarly journals A first-principles study of electronic structure and photocatalytic performance of GaN–MX2 (M = Mo, W; X= S, Se) van der Waals heterostructures

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24683-24690
Author(s):  
Fawad Khan ◽  
M. Idrees ◽  
C. Nguyen ◽  
Iftikhar Ahmad ◽  
Bin Amin
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Photocatalytic Performance ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures ◽  
First Principles Study

Modeling novel van der Waals (vdW) heterostructures is an emerging field to achieve materials with exciting properties for various devices.

scholarly journals Electronic structure, optoelectronic properties and enhanced photocatalytic response of GaN–GeC van der Waals heterostructures: a first principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (40) ◽  
pp. 24127-24133 ◽  
Author(s):  
Pham T. Huong ◽  
M. Idrees ◽  
B. Amin ◽  
Nguyen N. Hieu ◽  
Huynh V. Phuc ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Van Der Waals ◽  
Single Layer ◽  
Optoelectronic Properties ◽  
Optical Characteristics ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
First Principles Study ◽  
Vdw Heterostructure

In this work, we systematically studied the electronic structure and optical characteristics of van der Waals (vdW) heterostructure composed of a single layer of GaN and GeC using 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...

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

2021 ◽  
Author(s):  
Xuemin Hu ◽  
Wenqiang Liu ◽  
Jialin Yang ◽  
Shengli Zhang ◽  
Yuanfeng Ye
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Van Der Waals ◽  
Electrical Contacts ◽  
Device Performance ◽  
Two Dimensional ◽  
Metal Electrodes ◽  
Van Der Waals Heterostructures ◽  
First Principles Study ◽  
2D Semiconductors

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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