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 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.

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.

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 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.

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.

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.

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.

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