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.

Raman and Optical Characteristics of van der Waals Heterostructures of Single Layers of GaP and GaSe: A First-Principles Study

2021 ◽  
Author(s):  
Yigit Sozen ◽  
Hasan Sahin
Keyword(s):  
First Principles ◽  
Van Der Waals ◽  
Optical Characteristics ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Fundamental Properties ◽  
First Principles Study ◽  
Van Der Waals Materials

One of the effective methods to modulate or improve the fundamental properties of 2D van der Waals materials is building their heterostructures. In this study, we employ first-principles calculations based...

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...

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.

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.

Strain-tunable electronic structure and anisotropic transport properties in Janus MoSSe and g-SiC van der Waals heterostructure

2021 ◽  
Author(s):  
Yuliang Liu ◽  
Wenkai Zhao ◽  
Ying Shi ◽  
Chuan-Lu Yang
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Van Der Waals Heterostructure ◽  
Anisotropic Transport ◽  
Optoelectronic Applications

The van der Waals heterostructures (vdWHs) create a multi-purpose platform to design unique structures for efficient photovoltaic and optoelectronic applications. In this paper, on the basis of the first-principles calculations,...

scholarly journals Intriguing electronic structure and photocatalytic performance of blueP–SMSe and blueP–SeMS (M = Mo, W) van der Waals heterostructures

RSC Advances ◽  
2020 ◽  
Vol 10 (62) ◽  
pp. 38114-38119
Author(s):  
S. Ahmad ◽  
Iftikhar Ahmad ◽  
N. Van ◽  
B. Amin
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Photocatalytic Performance ◽  
Van Der Waals ◽  
Photocatalytic Properties ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures

The stacking geometry and electronic and photocatalytic properties of vdW heterostructures based on blueP and Janus SMSe and SeMS (M = Mo, W) monolayers are investigated using first principles calculations.

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 Stacking effects in van der Waals heterostructures of blueP and Janus XYO (X = Ti, Zr, Hf: Y = S, Se) monolayers

RSC Advances ◽  
2021 ◽  
Vol 11 (20) ◽  
pp. 12189-12199
Author(s):  
Qaisar Alam ◽  
M. Idrees ◽  
S. Muhammad ◽  
Chuong V. Nguyen ◽  
M. Shafiq ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Photocatalytic Performance ◽  
Van Der Waals ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Stacking Patterns

Using first-principles calculations, the geometry, electronic structure, optical and photocatalytic performance of blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and their corresponding van der Waal heterostructures in three possible stacking patterns, are investigated.

scholarly journals Type-I band alignment of BX–ZnO (X = As, P) van der Waals heterostructures as high-efficiency water splitting photocatalysts: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 44545-44550
Author(s):  
Thi-Nga Do ◽  
M. Idrees ◽  
Nguyen T. T. Binh ◽  
Huynh V. Phuc ◽  
Nguyen N. Hieu ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
High Efficiency ◽  
Van Der Waals ◽  
Band Alignment ◽  
Photocatalytic Properties ◽  
Type I ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
First Principles Study

In this work, we perform first-principles calculations to examine the electronic, optical and photocatalytic properties of the BX–ZnO (X = As, P) heterostructures.

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