Electronic structure, optical and photocatalytic performance of SiC–MX2 (M = Mo, W and X = S, Se) van der Waals heterostructures

2018 ◽  
Vol 20 (37) ◽  
pp. 24168-24175 ◽  
Author(s):  
H. U. Din ◽  
M. Idrees ◽  
Gul Rehman ◽  
Chuong V. Nguyen ◽  
Li-Yong Gan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Photocatalytic Performance ◽  
Van Der Waals ◽  
Electronic Devices ◽  
Van Der Waals Heterostructures ◽  
Band Gap Engineering

The stacking of monolayers in the form of van der Waals heterostructures is a useful strategy for band gap engineering and the control of dynamics of excitons for potential nano-electronic devices.

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.

Biaxial strain, electric field and interlayer distance-tailored electronic structure and magnetic properties of two-dimensional g-C3N4/Li-adsorbed Cr2Ge2Te6 van der Waals heterostructures

2021 ◽  
Vol 23 (10) ◽  
pp. 6171-6181
Author(s):  
Yaoqi Gao ◽  
Baozeng Zhou ◽  
Xiaocha Wang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Electric Field ◽  
Van Der Waals ◽  
Interlayer Distance ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Van Der Waals Heterostructures

It is found that the biaxial strain, electric field and interlayer distance can effectively modulate the electronic structure and magnetic properties of two-dimensional van der Waals heterostructures.

scholarly journals DFT Study of the Electronic Structure of Cubic-SiC Nanopores with a C-Terminated Surface

2014 ◽  
Vol 2014 ◽  
pp. 1-7 ◽  
Author(s):  
M. Calvino ◽  
A. Trejo ◽  
M. I. Iturrios ◽  
M. C. Crisóstomo ◽  
Eliel Carvajal ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Density Functional ◽  
Surface Passivation ◽  
Phase Changes ◽  
Surface Relaxation ◽  
Oh Radicals ◽  
Functional Theory ◽  
Band Gap Engineering ◽  
Chemical Surface

A study of the dependence of the electronic structure and energetic stability on the chemical surface passivation of cubic porous silicon carbide (pSiC) was performed using density functional theory (DFT) and the supercell technique. The pores were modeled by removing atoms in the [001] direction to produce a surface chemistry composed of only carbon atoms (C-phase). Changes in the electronic states of the porous structures were studied by using different passivation schemes: one with hydrogen (H) atoms and the others gradually replacing pairs of H atoms with oxygen (O) atoms, fluorine (F) atoms, and hydroxide (OH) radicals. The results indicate that the band gap behavior of the C-phase pSiC depends on the number of passivation agents (other than H) per supercell. The band gap decreased with an increasing number of F, O, or OH radical groups. Furthermore, the influence of the passivation of the pSiC on its surface relaxation and the differences in such parameters as bond lengths, bond angles, and cell volume are compared between all surfaces. The results indicate the possibility of nanostructure band gap engineering based on SiC via surface passivation agents.

scholarly journals Electronic structure of transferred graphene/h-BN van der Waals heterostructures with nonzero stacking angles by nano-ARPES

2016 ◽  
Vol 28 (44) ◽  
pp. 444002 ◽  
Author(s):  
Eryin Wang ◽  
Guorui Chen ◽  
Guoliang Wan ◽  
Xiaobo Lu ◽  
Chaoyu Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures

Layer-dependent photocatalysts of GaN/SiC-based multilayer van der Waals heterojunctions for Hydrogen Evolution

2021 ◽  
Author(s):  
Bojun Peng ◽  
Liang Xu ◽  
Jian Zeng ◽  
Xiaopeng Qi ◽  
Youwen Yang ◽  
...  
Keyword(s):  
Band Gap ◽  
Hydrogen Evolution ◽  
High Performance ◽  
Van Der Waals ◽  
Environmentally Friendly ◽  
Wide Band ◽  
Two Dimensional ◽  
Wide Band Gap ◽  
Van Der Waals Heterostructures ◽  
Composite Photocatalysts

The development of non-precious, high-performance and environmentally friendly wide band gap semiconductor composite photocatalysts is highly desirable. Here we report two-dimensional (2D) GaN/SiC-based multilayer van der Waals heterostructures for hydrogen...

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