Strain engineering the electronic and photocatalytic properties of WS2/blue phosphene van der Waals heterostructures

2021 ◽  
Author(s):  
Jingnan Wang ◽  
Yuhong Huang ◽  
Fei Ma ◽  
Jianmin Zhang ◽  
Xiumei Wei ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
First Principles ◽  
Van Der Waals ◽  
Strain Engineering ◽  
Tungsten Disulfide ◽  
Photocatalytic Properties ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures

The effects of −8–8% in-plane uniaxial and biaxial strains on the electronic and photocatalytic activity of tungsten disulfide/blue phosphene (WS2/BlueP) are investigated within the framework of first-principles calculations.

van der Waals heterostructures based on MSSe (M = Mo, W) and graphene-like GaN: enhanced optoelectronic and photocatalytic properties for water splitting

2020 ◽  
Vol 22 (36) ◽  
pp. 20704-20711
Author(s):  
M. Idrees ◽  
Chuong V. Nguyen ◽  
H. D. Bui ◽  
Iftikhar Ahmad ◽  
Bin Amin
Keyword(s):  
Water Splitting ◽  
Geometric Structure ◽  
First Principles ◽  
Van Der Waals ◽  
Photocatalytic Properties ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures

The geometric structure, electronic, optical and photocatalytic properties of MSSe–g-GaN (M = Mo, W) van der Waals (vdW) heterostructures are investigated by performing 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 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.

scholarly journals 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 ◽  
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.

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.

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...

Graphene hetero-multilayer on layered platinum mineral jacutingaite (Pt2HgSe3): van der Waals heterostructures with novel optoelectronic and thermoelectric performances

2020 ◽  
Vol 8 (26) ◽  
pp. 13248-13260 ◽  
Author(s):  
A. Bafekry ◽  
M. M. Obeid ◽  
Chuong V. Nguyen ◽  
M. Ghergherehchi ◽  
M. Bagheri Tagani
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Platinum Mineral

We have studied the optoelectronic, mechanical, and thermoelectric properties of graphene hetero-multilayer on Pt2HgSe3 monolayer (PHS) heterostructures (LG/PHS) by using first-principles calculations.

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